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

ID: ALA4863643

PubChem CID: 164619165

Max Phase: Preclinical

Molecular Formula: C40H56O9

Molecular Weight: 680.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=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/C40H56O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(41)49-38-29-24-32-31(47-26-48-32)23-28(29)36(37-30(38)25-46-40(37)42)27-21-33(43-2)39(45-4)34(22-27)44-3/h21-24,30,36-38H,5-20,25-26H2,1-4H3/t30-,36+,37-,38-/m0/s1

Standard InChI Key:  FCLPQJDQIDSFJQ-WHHFUUCQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4863643

   ---

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: 680.88

Molecular Weight (Monoisotopic): 680.3924

AlogP: 9.22

#Rotatable Bonds: 21

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: 9.43

CX LogD: 9.43

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.09

Np Likeness Score: 1.07

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