Basic information
- Standard SMILES
CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.O- InChIKey
REHJTMDOJHAPJV-IVTQUDKZSA-N- Molecular formula
- C23H34O3
- Average molar mass
- 358.5 g/mol
- Monoisotopic mass
- 358.25079494
Names & identifiers
- Preferred name
- Dimethisterone Monohydrate
- IUPAC
- (6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6,10,13-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;hydrate
Names & synonyms
Dimethisterone monohydrateRefChem:920287UNII-K4MZ02M17541354-30-7Dimethisterone [USAN:INN:BAN:NF]17beta-Hydroxy-6-alpha-methyl-17-(1-propynyl)androst-4-en-3-one monohydrate(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6,10,13-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;hydrateDimethisterone (JAN/USAN)DIMETHISTERONE [JAN]DIMETHISTERONE [USAN]SCHEMBL1649077CHEMBL3989718
Show more names
DTXSID30194305REHJTMDOJHAPJV-IVTQUDKZSA-NDIMETHISTERONE MONOHYDRATE [MI]Androst-4-en-3-one, 17-hydroxy-6-methyl-17-(1-propynyl)-, monohydrate, (6.alpha.,17.beta.)-D0229817beta-hydroxy-6alpha-methyl-17-(1-propynyl)androst-4-en-3-one monohydrateAndrost-4-en-3-one, 17-hydroxy-6-methyl-17-(1-propynyl)-, monohydrate, (6alpha,17beta)-(1S,3aS,3bR,5S,9aR,9bS,11aS)-1-Hydroxy-5,9a,11a-trimethyl-1-(prop-1-yn-1-yl)-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-7H-cyclopenta[a]phenanthren-7-one--water (1/1)
Database identifiers
- CAS
41354-30-7- PubChem CID
- 65320
- DTXSID
DTXSID30194305- UNII
- K4MZ02M175
Properties
Computed structural properties
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 706
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Oral contraceptives which owe their effectiveness to hormonal preparations.
Oral contraceptives which owe their effectiveness to synthetic preparations.
Related reactions
1 records
Linked notes
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