2-trimethylsilylethyl (2R)-2-[(2R,5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.5(7.3)5]pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxo-heptyl]-5-methyl-tetrahydropyran-2-yl]butanoate

ID: ALA4558916

PubChem CID: 155557412

Max Phase: Preclinical

Molecular Formula: C47H82O11Si

Molecular Weight: 851.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)OCC[Si](C)(C)C)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C

Standard InChI:  InChI=1S/C47H82O11Si/c1-14-34(43(51)53-25-26-59(11,12)13)36-18-17-28(4)41(55-36)32(8)39(49)31(7)40(50)35(15-2)42-29(5)27-30(6)46(56-42)22-19-37(48)47(58-46)24-23-44(10,57-47)38-20-21-45(52,16-3)33(9)54-38/h19,22,28-39,41-42,48-49,52H,14-18,20-21,23-27H2,1-13H3/t28-,29-,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41+,42-,44-,45+,46-,47-/m0/s1

Standard InChI Key:  BLKNDAGLEQNTFL-RAZVLPJVSA-N

Molfile:  

 
     RDKit          2D

 63 67  0  0  0  0  0  0  0  0999 V2000
    5.7903  -11.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614  -13.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655  -12.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027  -11.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7976  -11.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9399  -10.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111  -10.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031  -13.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7892  -10.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234  -10.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6523  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0770  -10.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282  -14.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3646  -10.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910  -14.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141  -11.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141  -12.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986  -12.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2264  -13.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034  -14.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780  -11.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4902  -13.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412  -15.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662  -14.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779  -13.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0863  -10.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2616  -12.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9399  -11.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116  -13.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5016  -10.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2264  -11.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2348  -13.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411  -15.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784  -15.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2139  -10.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729  -11.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9471  -12.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162  -16.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654  -14.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2151   -9.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6398   -9.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -9.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8018  -13.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906  -14.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288  -15.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237   -9.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657  -11.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413  -14.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4975   -9.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274   -9.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8018  -13.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040  -15.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2151  -11.1267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7976  -12.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159  -13.8636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727  -11.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6599  -13.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3757  -12.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0885  -13.1469    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   15.8043  -12.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0852  -13.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8007  -13.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  1  1  0
  1  4  1  1
  5  9  1  0
  6 10  1  0
  7  4  1  0
  2  8  1  1
  9 12  1  0
 10  7  1  0
 11  6  1  0
 12 14  1  0
 13  8  1  0
 14 11  1  0
 15 20  1  0
 16  5  1  0
 17 16  1  0
 18  1  1  0
 19 17  1  0
 20 13  1  0
 21 27  1  0
 22  1  1  0
 23 18  2  0
 24 34  1  0
 25 15  1  0
 26 23  1  0
 27 22  1  0
 28  2  1  0
 29  6  2  0
 30 28  1  0
 31  9  1  0
 32 36  1  0
 33 19  2  0
 34 35  1  0
 35 20  1  0
 36 31  1  0
 14 37  1  6
 38 19  1  0
 24 39  1  1
 26 40  1  1
 10 41  1  1
 11 42  1  1
 12 43  1  6
 17 44  1  6
 13 45  1  1
 46 24  1  0
 21 47  1  6
 22 48  1  6
 25 49  1  6
 31 50  1  1
 51 41  1  0
 52 44  1  0
 53 46  1  0
  7 54  1  6
 16 55  1  1
 20 56  1  6
  9 57  1  6
  7 21  1  0
  2 26  1  0
 30 13  1  0
 25 24  1  0
 16 32  1  0
 38 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 60 63  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558916

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 851.25

Molecular Weight (Monoisotopic): 850.5626

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. Antoszczak M..  (2019)  A comprehensive review of salinomycin derivatives as potent anticancer and anti-CSCs agents.,  166  [PMID:30684870] [10.1016/j.ejmech.2019.01.034]

Source

Source(1):

• Scientific Literature