(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-3,4-dimethoxybenzoate

ID: ALA4744562

PubChem CID: 162648943

Max Phase: Preclinical

Molecular Formula: C31H40O9

Molecular Weight: 556.65

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)c1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C31H40O9/c1-16-19-13-20(33)25-30(15-39-17(2)32)11-7-10-29(3,4)23(30)14-24(34)31(25,26(16)35)27(19)40-28(36)18-8-9-21(37-5)22(12-18)38-6/h8-9,12,19-20,23-25,27,33-34H,1,7,10-11,13-15H2,2-6H3/t19-,20+,23-,24-,25+,27-,30+,31-/m1/s1

Standard InChI Key:  KLQHMSWTUKCVGN-QXGFRFRESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4744562

   ---

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: 556.65

Molecular Weight (Monoisotopic): 556.2672

AlogP: 3.49

#Rotatable Bonds: 6

Polar Surface Area: 128.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.40

Np Likeness Score: 2.40

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