5alpha,15beta-Diacetoxy-3beta-benzoyloxy-13alpha-methyl premyrsinol

ID: ALA4879246

PubChem CID: 164626429

Max Phase: Preclinical

Molecular Formula: C31H40O7

Molecular Weight: 524.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@H](C)[C@@H]2[C@@H]3[C@H](CC[C@]21C)C3(C)C

Standard InChI:  InChI=1S/C31H40O7/c1-16-15-31(38-19(4)33)24(25(16)37-28(35)20-11-9-8-10-12-20)27(36-18(3)32)30(7)14-13-21-23(29(21,5)6)22(30)17(2)26(31)34/h8-12,16-17,21-25,27H,13-15H2,1-7H3/t16-,17+,21-,22+,23-,24+,25-,27+,30+,31+/m0/s1

Standard InChI Key:  DSOXXSWMCCAZIX-HNAOMGQZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4879246

   ---

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: 5.01

#Rotatable Bonds: 4

Polar Surface Area: 95.97

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.40

Np Likeness Score: 2.28

References

1. Xiao Y, Wang N, Wan LX, Zhou XL, Li X, Gao F..  (2021)  Iron-Catalyzed Skeletal Conversion of Lathyrane to Premyrsinane Euphorbia Diterpenes and Their Cytotoxic Activities.,  84  (6.0): [PMID:34018743] [10.1021/acs.jnatprod.0c01363]

Source

Source(1):

• Scientific Literature