(2R,3R,4S,5R,6R)-2-(acetoxymethyl)-6-((2R,3R,4S,5R,6R)-4,5-diacetoxy-2-(acetoxymethyl)-6-((2R,3R,4S,5R,6R)-4,5-diacetoxy-2-(acetoxymethyl)-6-(4-(((4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxamido)methyl)-1H-1,2,3-triazol-1-yl)tetrahydro-2H-pyran-3-yloxy)tetrahydro-2H-pyran-3-yloxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate

ID: ALA4558370

PubChem CID: 155557559

Max Phase: Preclinical

Molecular Formula: C71H102N4O27

Molecular Weight: 1443.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)OC[C@H]1O[C@@H](n2cc(CNC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C71H102N4O27/c1-34(76)88-31-47-54(101-64-61(97-43(10)85)58(94-40(7)82)55(49(100-64)33-90-36(3)78)102-63-60(96-42(9)84)57(93-39(6)81)53(91-37(4)79)48(99-63)32-89-35(2)77)56(92-38(5)80)59(95-41(8)83)62(98-47)75-30-44(73-74-75)29-72-65(87)71-26-24-66(11,12)28-46(71)45-18-19-51-68(15)22-21-52(86)67(13,14)50(68)20-23-70(51,17)69(45,16)25-27-71/h18,30,46-64,86H,19-29,31-33H2,1-17H3,(H,72,87)/t46-,47+,48+,49+,50-,51+,52-,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,68-,69+,70+,71-/m0/s1

Standard InChI Key:  VZMMUVOMNLAQGT-JJCBLEMQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4558370

   ---

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: 1443.60

Molecular Weight (Monoisotopic): 1442.6731

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. Su Y, Meng L, Sun J, Li W, Shao L, Chen K, Zhou D, Yang F, Yu F..  (2019)  Design, synthesis of oleanolic acid-saccharide conjugates using click chemistry methodology and study of their anti-influenza activity.,  182  [PMID:31425909] [10.1016/j.ejmech.2019.111622]

Source

Source(1):

• Scientific Literature