(4aR,6R,6aR,9S,11S,11bS,12R,14R)-11b-(acetoxymethyl)-6,11-dihydroxy-4,4-dimethyl-8-methylene-7-oxotetradecahydro-6a,9-methanocyclohepta[a]naphthalen-12-yl-3-phenylpropanoate

ID: ALA4776117

PubChem CID: 162643232

Max Phase: Preclinical

Molecular Formula: C31H40O7

Molecular Weight: 524.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(COC(C)=O)[C@@H]2[C@@H](O)C[C@H]1[C@H]3OC(=O)CCc1ccccc1

Standard InChI:  InChI=1S/C31H40O7/c1-18-21-15-22(33)26-30(17-37-19(2)32)14-8-13-29(3,4)23(30)16-24(34)31(26,27(18)36)28(21)38-25(35)12-11-20-9-6-5-7-10-20/h5-7,9-10,21-24,26,28,33-34H,1,8,11-17H2,2-4H3/t21-,22+,23-,24-,26+,28-,30+,31-/m1/s1

Standard InChI Key:  JXDJGTOCYYYYDR-WHYXOBIFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4776117

   ---

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: 524.65

Molecular Weight (Monoisotopic): 524.2774

AlogP: 3.79

#Rotatable Bonds: 6

Polar Surface Area: 110.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.43

Np Likeness Score: 2.54

References

1. Huo JF,Hu TX,Dong YL,Zhao JZ,Liu XJ,Li LL,Zhang XY,Li YF,Liu HM,Ke Y,Wang C.  (2020)  Synthesis and in vitro and in vivo biological evaluation of novel derivatives of flexicaulin A as antiproliferative agents.,  208  [PMID:32883640] [10.1016/j.ejmech.2020.112789]

Source

Source(1):

• Scientific Literature