[(2,3,4-Tri-O-acetyl-beta-D-ribopyranosyl)-1H-1,2,3-triazol-4-yl]-methyl 16-oxo-ent-beyeran-19-oate

ID: ALA4764807

PubChem CID: 162661706

Max Phase: Preclinical

Molecular Formula: C34H47N3O10

Molecular Weight: 657.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(COC(=O)[C@]2(C)CCC[C@@]3(C)[C@@H]4CC[C@@]5(C)C[C@]4(CC[C@@H]32)CC5=O)nn1

Standard InChI:  InChI=1S/C34H47N3O10/c1-19(38)45-23-17-43-29(28(47-21(3)40)27(23)46-20(2)39)37-15-22(35-36-37)16-44-30(42)33(6)11-7-10-32(5)24(33)9-13-34-14-26(41)31(4,18-34)12-8-25(32)34/h15,23-25,27-29H,7-14,16-18H2,1-6H3/t23-,24+,25+,27-,28-,29-,31+,32-,33-,34+/m1/s1

Standard InChI Key:  WVWCUJJESSOAJE-JKIYEAODSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4764807

   ---

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: 657.76

Molecular Weight (Monoisotopic): 657.3261

AlogP: 4.02

#Rotatable Bonds: 7

Polar Surface Area: 162.21

Molecular Species: NEUTRAL

HBA: 13

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.31

Np Likeness Score: 1.48

References

1. Andreeva OV,Garifullin BF,Sharipova RR,Strobykina IY,Sapunova AS,Voloshina AD,Belenok MG,Dobrynin AB,Khabibulina LR,Kataev VE.  (2020)  Glycosides and Glycoconjugates of the Diterpenoid Isosteviol with a 1,2,3-Triazolyl Moiety: Synthesis and Cytotoxicity Evaluation.,  83  (8.0): [PMID:32786882] [10.1021/acs.jnatprod.0c00134]

Source

Source(1):

• Scientific Literature