2-Deoxy-2-acetamido-beta-D-glucopyranosyl-16-oxo-ent-beyeran-19-oate

ID: ALA4557063

PubChem CID: 155556753

Max Phase: Preclinical

Molecular Formula: C28H43NO8

Molecular Weight: 521.65

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](CO)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C28H43NO8/c1-15(31)29-20-22(34)21(33)16(13-30)36-23(20)37-24(35)27(4)9-5-8-26(3)17(27)7-11-28-12-19(32)25(2,14-28)10-6-18(26)28/h16-18,20-23,30,33-34H,5-14H2,1-4H3,(H,29,31)/t16-,17+,18+,20-,21-,22-,23+,25+,26-,27-,28+/m1/s1

Standard InChI Key:  QLSSQYAEZVYJHC-IWLIWMDTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4557063

   ---

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: 521.65

Molecular Weight (Monoisotopic): 521.2989

AlogP: 1.85

#Rotatable Bonds: 4

Polar Surface Area: 142.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.35

CX Basic pKa: ┄

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: 2.46

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