20-Oxopregn-5-ene-3,17-diyl diacetate

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Basic information

CAS: 3517-38-2
Standard SMILES: CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2(OC(C)=O)C(C)=O)C1
InChIKey: JLYQTAVPLWZAFP-UHFFFAOYSA-N
Molecular formula: C25H36O5
Average molar mass: 416.5 g/mol
Monoisotopic mass: 416.25627424

Names & identifiers

Preferred name: 20-Oxopregn-5-ene-3,17-diyl diacetate
IUPAC: (17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate

Names & synonyms

17ALPHA-HYDROXYPREGNENOLONE-3,17-DIACETATEPregn-5-en-20-one,17-bis(acetyloxy)-, (3.beta.)-20-oxopregn-5-ene-3,17-diyl diacetateNSC48992DTXSID80956612NSC36545NSC-36545NSC-48992NSC107126NSC-107126DB-041379

Database identifiers

CAS: 3517-38-2
PubChem CID: 235306
DTXSID: DTXSID80956612

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 69.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 30
Formal charge: 0
Complexity: 799

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Compound notes

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