3beta,17-Dihydroxy-5alpha-pregnane-11,20-dione 3-acetate

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Basic information

CAS: 7253-11-4
Standard SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@]2(O)C(C)=O)C1
InChIKey: RSBZZVJLNTXCGU-FEQOUAIHSA-N
Molecular formula: C23H34O5
Average molar mass: 390.5 g/mol
Monoisotopic mass: 390.24062418

Overview

3beta,17-Dihydroxy-5alpha-pregnane-11,20-dione 3-acetate is a steroid ester.

Names & identifiers

Preferred name: 3beta,17-Dihydroxy-5alpha-pregnane-11,20-dione 3-acetate
IUPAC: [(3S,5S,8S,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Names & synonyms

3beta,17-Dihydroxy-5alpha-pregnane-11,20-dione 3-acetateNSC-53902C15404J2.794.375F127H229L5UUNII-127H229L5U5alpha-Pregnan-3beta,17-diol-11,20-dione 3-acetate3beta-Acetoxy-17-hydroxy-5alpha-pregnane-11,20-dione((3S,5S,8S,9S,10S,13S,14S,17R)-17-Acetyl-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl) acetate5alpha-Pregnane-11,20-dione, 3beta,17-dihydroxy-, 3-acetate3.BETA.-ACETOXY-17-HYDROXY-5.ALPHA.-PREGNANE-11,20-DIONE3.BETA.,17-DIHYDROXY-5.ALPHA.-PREGNANE-11,20-DIONE 3-ACETATE

Show more names

5.ALPHA.-PREGNANE-11,20-DIONE, 3.BETA.,17-DIHYDROXY-, 3-ACETATE[(3S,5S,8S,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetateRefChem:956157253-11-4CHEBI:79905NSC53902Q27149066

Database identifiers

CAS: 7253-11-4

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 80.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 28
Formal charge: 0
Complexity: 716

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Compound notes

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