Pregna-4,6-dien-20-one, 3-hydroxy-6-methyl-17-((1-oxohexyl)oxy)-, (3beta)-

HCID 185028

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Basic information

CAS: 90509-06-1
Standard SMILES: CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: GODCGUYMQPRACL-NAEKRLSBSA-N
Molecular formula: C28H42O4
Average molar mass: 442.6 g/mol
Monoisotopic mass: 442.30830982

Names & identifiers

Preferred name: Pregna-4,6-dien-20-one, 3-hydroxy-6-methyl-17-((1-oxohexyl)oxy)-, (3beta)-
IUPAC: [(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] hexanoate

Names & synonyms

90509-06-1DTXSID60920351Pregna-4,6-dien-20-one, 3-hydroxy-6-methyl-17-((1-oxohexyl)oxy)-, (3beta)-3-hydroxy-6-methyl-20-oxopregna-4,6-dien-17-yl hexanoate3beta-Hydroxy-6-methyl-20-oxopregna-4,6-dien-17-yl hexanoate

Database identifiers

CAS: 90509-06-1
PubChem CID: 185028
DTXSID: DTXSID60920351

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 32
Formal charge: 0
Complexity: 840

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