1-Methyl-6-dehydroestrone
Basic information
- CAS
3129-08-6- Standard SMILES
Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1C=C2- InChIKey
KRCRSBUGDLOMGX-DRMAHVMPSA-N- Molecular formula
- C19H22O2
- Average molar mass
- 282.4 g/mol
- Monoisotopic mass
- 282.16197994
Overview
3-Hydroxy-1-methylestra-1,3,5(10),6-tetraen-17-one is a 3-hydroxy steroid.
Names & identifiers
- Preferred name
- 1-Methyl-6-dehydroestrone
- IUPAC
- (8R,9S,13S,14S)-3-hydroxy-1,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one
- English name
- 3-Hydroxy-1-methylestra-1,3,5(10),6-tetren-17-one
- Molecular weight
- 0
Names & synonyms
1-Methyl-6-dehydroestrone3129-08-6NSC-97828TJU8R85LB3-Hydroxy-1-methylestra-1,3,5(10),6-tetraen-17-onedelta6,7-1-MethylestroneUNII-8TJU8R85LBEstra-1,3,5(10),6-tetraen-17-one, 3-hydroxy-1-methyl-MLS0026381053-Hydroxy-1-methylestra-1,3,5(10),6-tetren-17-oneCHEMBL4296970SCHEMBL21657840
Show more names
CHEBI:79810DTXSID60953326NSC9782KRCRSBUGDLOMGX-DRMAHVMPSA-N.DELTA.6,7-1-METHYLESTRONE(8R,9S,13S,14S)-3-hydroxy-1,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-oneQ271489473-Hydroxy-1-methylestra-1(10),2,4,6-tetraen-17-one
Database identifiers
- CAS
3129-08-6- PubChem CID
- 222845
- DTXSID
DTXSID60953326- ChEMBL
CHEMBL4296970- ChEBI
CHEBI:79810- UNII
- 8TJU8R85LB
- Nikkaji
- J109.817I
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 482
Physicochemical properties
- FDA UNII
- 8 TJU8R85LB · 8TJU8R85LB
Chemistry & industry
Additional notes
DefinitionChEBI: 3-Hydroxy-1-methylestra-1,3,5(10),6-tetraen-17-one is a 3-hydroxy steroid.
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Compound notes
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