(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-5-chloro-2-methoxybenzoate

ID: ALA4779634

PubChem CID: 162662968

Max Phase: Preclinical

Molecular Formula: C30H37ClO8

Molecular Weight: 561.07

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)c1cc(Cl)ccc1OC

Standard InChI:  InChI=1S/C30H37ClO8/c1-15-18-12-20(33)24-29(14-38-16(2)32)10-6-9-28(3,4)22(29)13-23(34)30(24,25(15)35)26(18)39-27(36)19-11-17(31)7-8-21(19)37-5/h7-8,11,18,20,22-24,26,33-34H,1,6,9-10,12-14H2,2-5H3/t18-,20+,22-,23-,24+,26-,29+,30-/m1/s1

Standard InChI Key:  CSUMENHDWIGXIF-VLIKVXEWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4779634

   ---

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: 561.07

Molecular Weight (Monoisotopic): 560.2177

AlogP: 4.14

#Rotatable Bonds: 5

Polar Surface Area: 119.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.41

Np Likeness Score: 2.21

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