SID17389069

ID: ALA2373279

PubChem CID: 90661708

Max Phase: Preclinical

Molecular Formula: C35H54O8

Molecular Weight: 602.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1C[C@]2(OC[C@]3(C)O[C@H]23)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@@H]12

Standard InChI:  InChI=1S/C35H54O8/c1-18-13-35(28-32(6,43-28)17-40-35)42-20-14-31(5)22-8-7-21-29(2,3)23(41-27-26(38)25(37)19(36)15-39-27)9-10-33(21)16-34(22,33)12-11-30(31,4)24(18)20/h18-28,36-38H,7-17H2,1-6H3/t18-,19-,20+,21+,22+,23?,24+,25+,26-,27+,28+,30-,31+,32+,33-,34+,35+/m1/s1

Standard InChI Key:  WVBIHCZLQLOHQK-OWWDOJSZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2373279

   (2S,3R,4S,5R)-2-[(1S,1'S,4S,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,21'R)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-18'-yl]oxyoxane-3,4,5-triol

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 602.81

Molecular Weight (Monoisotopic): 602.3819

AlogP: 4.17

#Rotatable Bonds: 2

Polar Surface Area: 110.14

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.25

CX Basic pKa: ┄

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.32

Np Likeness Score: 3.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays