(8S,9S,10R,13S,14S,17S)-17-[(1S)-1-Hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

HCID 447205

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Basic information

CAS: 28507-76-8
Standard SMILES: C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IBMZAHKIAAJREF-NHHUFXGLSA-N
Molecular formula: C21H34O2
Average molar mass: 318.5 g/mol
Monoisotopic mass: 318.25588032

Names & identifiers

Preferred name: (8S,9S,10R,13S,14S,17S)-17-[(1S)-1-Hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC: (8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Names & synonyms

28507-76-8(8S,9S,10R,13S,14S,17S)-17-[(1S)-1-Hydroxyethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olDelta4-Pregnene-3,20-diolSCHEMBL19809562DTXSID301310609(20S)-Pregn-4-ene-3,20-diol(8S,9S,10R,13S,14S,17S)-17-((S)-1-hydroxyethyl)-10,13-dimethyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Database identifiers

CAS: 28507-76-8
PubChem CID: 447205
DTXSID: DTXSID301310609

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 23
Formal charge: 0
Complexity: 512

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