SID507533

ID: ALA3392002

PubChem CID: 118725145

Max Phase: Preclinical

Molecular Formula: C44H58O8

Molecular Weight: 714.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](OC(C)=O)C[C@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4C[C@H](OC(C)=O)[C@]23C)c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C44H58O8/c1-26(9-18-36(30-10-14-33(48-7)15-11-30)31-12-16-34(49-8)17-13-31)37-19-20-38-42-39(25-41(44(37,38)6)52-29(4)47)43(5)22-21-35(50-27(2)45)23-32(43)24-40(42)51-28(3)46/h10-18,26,32,35,37-42H,9,19-25H2,1-8H3/t26-,32-,35-,37-,38+,39+,40-,41+,42+,43+,44-/m1/s1

Standard InChI Key:  SIMBIMVQGUIBOO-YMPYHORQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3392002

   ---

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

Calculated Properties

Molecular Weight: 714.94

Molecular Weight (Monoisotopic): 714.4132

AlogP: 8.84

#Rotatable Bonds: 10

Polar Surface Area: 97.36

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.54

CX LogD: 7.54

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.18

Np Likeness Score: 1.66

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays