SID510114

ID: ALA3391996

PubChem CID: 118725138

Max Phase: Preclinical

Molecular Formula: C36H62O10

Molecular Weight: 654.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](CC[C@@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@]2(C)[C@@H]3C[C@@H](O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C

Standard InChI:  InChI=1S/C36H62O10/c1-18(8-9-23(40)32(4,5)44)25-20(39)15-34(7)22-14-19(38)29-31(2,3)24(46-30-28(43)27(42)26(41)21(16-37)45-30)10-11-36(29)17-35(22,36)13-12-33(25,34)6/h18-30,37-44H,8-17H2,1-7H3/t18-,19+,20-,21+,22-,23+,24-,25-,26+,27-,28+,29-,30-,33+,34+,35-,36+/m0/s1

Standard InChI Key:  DAIWNSRTSAKURT-BMFMAGPASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3391996

   ---

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: 654.88

Molecular Weight (Monoisotopic): 654.4343

AlogP: 2.10

#Rotatable Bonds: 8

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: 12.20

CX Basic pKa: ┄

CX LogP: 1.02

CX LogD: 1.02

Aromatic Rings: ┄

Heavy Atoms: 46

QED Weighted: 0.18

Np Likeness Score: 3.29

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays