17alpha-Hydroxy-17beta-methylandrost-4-en-3-one--17alpha-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol (1/1)
Basic information
- CAS
8004-01-1- Standard SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O- InChIKey
MPGGEJDQROPHPY-SDJXCYONSA-N- Molecular formula
- C40H54O4
- Average molar mass
- 598.9 g/mol
- Monoisotopic mass
- 598.4022102
Names & identifiers
- Preferred name
- 17alpha-Hydroxy-17beta-methylandrost-4-en-3-one--17alpha-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol (1/1)
- IUPAC
- (8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Names & synonyms
DTXSID402300418004-01-117alpha-Hydroxy-17beta-methylandrost-4-en-3-one--17alpha-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol (1/1)
Database identifiers
- CAS
8004-01-1- PubChem CID
- 56841104
- DTXSID
DTXSID40230041
Properties
Computed structural properties
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,050
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Related reactions
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Compound notes
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