(2S,3R,4S,5R,6R)-2-(((2R,3S,4R,5R,6S)-6-(((2R,3R,4S,5R,6R)-2-((((2R,3R,4R,5S,6R)-5-(((2S,3R,4S,5R,6R)-3,5-dihydroxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-3,5-dihydroxy-6-(tridecyloxy)tetrahydro-2H-pyran-4-yl)oxy)-4,5-dihydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

ID: ALA5277121

Max Phase: Preclinical

Molecular Formula: C55H98O36

Molecular Weight: 1335.35

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O

Standard InChI:  InChI=1S/C55H98O36/c1-2-3-4-5-6-7-8-9-10-11-12-13-78-51-43(76)47(90-54-42(75)37(70)46(25(18-60)85-54)88-52-39(72)34(67)29(62)22(15-57)82-52)31(64)26(86-51)19-80-50-41(74)36(69)45(24(17-59)84-50)89-55-44(77)48(91-53-40(73)35(68)30(63)23(16-58)83-53)32(65)27(87-55)20-79-49-38(71)33(66)28(61)21(14-56)81-49/h21-77H,2-20H2,1H3/t21-,22-,23-,24-,25-,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,53+,54+,55+/m1/s1

Standard InChI Key:  RZCLASHJLVIHFH-IDVZSBCSSA-N

Molfile:  

 
     RDKit          2D

 95101  0  0  0  0  0  0  0  0999 V2000
   -3.2143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -3.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -4.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -2.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -3.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -4.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -5.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -4.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -2.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -2.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    2.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    4.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    4.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    4.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3569    4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    4.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4997    4.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281    4.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424    4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712    2.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854    3.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854    4.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712    4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570    4.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570    3.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427    4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427    5.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712    5.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4997    4.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4997    2.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4997   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2139   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9281   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9281    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2139    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4997    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2139    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9282    2.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6424    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6424   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2139   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2862   -1.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  1
  7  8  1  0
  9  8  1  1
 10  9  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
  9 14  1  0
 14 15  1  6
 13 16  1  1
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
 17 22  1  0
 21 23  1  1
 23 24  1  0
 20 25  1  6
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 26 31  1  0
 30 32  1  1
 32 33  1  0
 29 34  1  1
 28 35  1  1
 27 36  1  6
 26 37  1  6
 19 38  1  1
 18 39  1  6
 17 40  1  6
 12 41  1  6
 11 42  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
  4 56  1  6
  3 57  1  1
  2 58  1  6
 59 58  1  0
 60 59  1  0
 61 60  1  0
 62 61  1  0
 63 62  1  0
 64 63  1  0
 59 64  1  0
 63 65  1  1
 65 66  1  0
 67 66  1  1
 68 67  1  0
 69 68  1  0
 70 69  1  0
 71 70  1  0
 72 71  1  0
 67 72  1  0
 71 73  1  1
 73 74  1  0
 70 75  1  6
 69 76  1  1
 68 77  1  6
 62 78  1  6
 61 79  1  1
 80 79  1  0
 81 80  1  0
 82 81  1  0
 83 82  1  0
 84 83  1  0
 85 84  1  0
 80 85  1  0
 84 86  1  1
 86 87  1  0
 83 88  1  6
 82 89  1  1
 81 90  1  6
 80 91  1  6
 60 92  1  6
 59 93  1  6
  1 94  1  1
 94 95  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5277121

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1335.35

Molecular Weight (Monoisotopic): 1334.5838

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Govindarajan M..  (2018)  Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics.,  143  [PMID:29126728] [10.1016/j.ejmech.2017.10.015]

Source

Source(1):

• Scientific Literature