ID: ALA3391760

Max Phase: Preclinical

Molecular Formula: C36H62O10

Molecular Weight: 654.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(O)/C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C

Standard InChI:  InChI=1S/C36H62O10/c1-31(2,43)12-9-13-36(8,44)19-10-15-34(6)25(19)21(45-30-28(42)27(41)26(40)22(18-37)46-30)16-23-33(5)14-11-24(39)32(3,4)29(33)20(38)17-35(23,34)7/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3/b12-9+/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28-,29-,30-,33+,34+,35+,36-/m0/s1

Standard InChI Key:  KUEHBOGTOMTSHT-HJQRUZPUSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 654.88

Molecular Weight (Monoisotopic): 654.4343

AlogP: 2.27

#Rotatable Bonds: 7

Polar Surface Area: 180.30

Molecular Species: NEUTRAL

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: 1.18

CX LogD: 1.18

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.15

Np Likeness Score: 3.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays