3,4,6-Tri-O-acetyl-2-deoxy-2-acetamido-beta-D-glucopyranosyl-16-oxo-ent-beyeran-19-oate

ID: ALA4553867

PubChem CID: 155555387

Max Phase: Preclinical

Molecular Formula: C34H49NO11

Molecular Weight: 647.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H]1[C@H](OC(=O)[C@]2(C)CCC[C@@]3(C)[C@@H]4CC[C@@]5(C)C[C@]4(CC[C@@H]32)CC5=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C34H49NO11/c1-18(36)35-26-28(44-21(4)39)27(43-20(3)38)22(16-42-19(2)37)45-29(26)46-30(41)33(7)12-8-11-32(6)23(33)10-14-34-15-25(40)31(5,17-34)13-9-24(32)34/h22-24,26-29H,8-17H2,1-7H3,(H,35,36)/t22-,23+,24+,26-,27-,28-,29+,31+,32-,33-,34+/m1/s1

Standard InChI Key:  MTKWIZXKEVXYDH-NVDHHWNFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4553867

   ---

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: 647.76

Molecular Weight (Monoisotopic): 647.3306

AlogP: 3.56

#Rotatable Bonds: 7

Polar Surface Area: 160.60

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.38

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: ┄

Heavy Atoms: 46

QED Weighted: 0.32

Np Likeness Score: 2.04

References

1. Sharipova RR, Belenok MG, Garifullin BF, Sapunova AS, Voloshina AD, Andreeva OV, Strobykina IY, Skvortsova PV, Zuev YF, Kataev VE..  (2019)  Synthesis and anti-cancer activities of glycosides and glycoconjugates of diterpenoid isosteviol.,  10  (8): [PMID:31673312] [10.1039/C9MD00242A]

Source

Source(1):

• Scientific Literature