[2-(3-Hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate

HCID 91061

Notes Reactions

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Basic information

Standard SMILES: CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C
InChIKey: QRJOQYLXZPQQMX-UHFFFAOYSA-N
Molecular formula: C23H34O5
Average molar mass: 390.5 g/mol

Names & identifiers

Preferred name: [2-(3-Hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
IUPAC: [2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate

Names & synonyms

SCHEMBL1067880QRJOQYLXZPQQMX-UHFFFAOYSA-N[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate3-Hydroxy-11,20-dioxopregnan-21-yl acetate #

Database identifiers

PubChem CID: 91061

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 80.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 28
Formal charge: 0
Complexity: 686

Related reactions

2 records

New reaction record

HRID 683091As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 691455As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

Compound notes

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