Hexadecanoic acid (5aR,8aR,9R)-9-[3-((R)-methoxy)-4,5-dimethoxy-phenyl]-8-oxo-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester

ID: ALA4849412

PubChem CID: 164630259

Max Phase: Preclinical

Molecular Formula: C38H52O9

Molecular Weight: 652.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3

Standard InChI:  InChI=1S/C38H52O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(39)47-36-27-22-30-29(45-24-46-30)21-26(27)34(35-28(36)23-44-38(35)40)25-19-31(41-2)37(43-4)32(20-25)42-3/h19-22,28,34-36H,5-18,23-24H2,1-4H3/t28-,34+,35-,36-/m0/s1

Standard InChI Key:  YUZYHBOGIWJMMD-DZHQHNHSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4849412

   ---

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: 652.82

Molecular Weight (Monoisotopic): 652.3611

AlogP: 8.44

#Rotatable Bonds: 19

Polar Surface Area: 98.75

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.54

CX LogD: 8.54

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.11

Np Likeness Score: 1.11

References

1. Zhao Y, Li D, Wei M, Du R, Yan Z..  (2021)  The ester derivatives obtained by C-ring modification of podophyllotoxin induce apoptosis and inhibited proliferation in PC-3M cells via down-regulation of PI3K/Akt signaling pathway.,  46  [PMID:34098082] [10.1016/j.bmcl.2021.128174]

Source

Source(1):

• Scientific Literature