CID 196013

HCID 196013

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Basic information

CAS: 77209-23-5
Standard SMILES: C#CC1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C.CC(=O)C[C@@]12CCCC[C@@H]1C[C@H]1[C@@H]3C[C@H](C)C4=CC(=O)CCC4[C@H]3CC[C@@]12C
InChIKey: ABYVFHQLUPAYMS-ALAJMMIDSA-N
Molecular formula: C47H64O4
Average molar mass: 693 g/mol
Monoisotopic mass: 692.48046052

Names & identifiers

Preferred name: CID 196013
IUPAC: (4bS,6aS,6bS,10aR,11aS,11bR,13S)-6a,13-dimethyl-6b-(2-oxopropyl)-3,4,4a,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydroindeno[2,1-a]phenanthren-2-one;(8R,9S,13S,14S)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

Names & synonyms

77209-23-5DTXSID00998453(4bS,6aS,6bS,10aR,11aS,11bR,13S)-6a,13-Dimethyl-6b-(2-oxopropyl)-3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11,11a,11b,12,13-octadecahydro-2H-indeno[2,1-a]phenanthren-2-one--(17xi)-3-methoxy-19-norpregna-1(10),2,4-trien-20-yn-17-ol (1/1)(4Bs,6aS,6bS,10aR,11aS,11bR,13S)-6a,13-dimethyl-6b-(2-oxopropyl)-3,4,4a,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydroindeno[2,1-a]phenanthren-2-one;(8R,9S,13S,14S)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol6a,13-Dimethyl-6b-(2-oxopropyl)-3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11,11a,11b,12,13-octadecahydro-2H-indeno[2,1-a]phenanthren-2-one--3-methoxy-19-norpregna-1(10),2,4-trien-20-yn-17-ol (1/1)

Database identifiers

CAS: 77209-23-5
PubChem CID: 196013
DTXSID: DTXSID00998453

Properties

Computed structural properties

Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 51
Formal charge: 0
Complexity: 1,240

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