17beta-Hydroxy-D-homoestr-4-en-3-one
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Basic information
- CAS
13421-98-2- Standard SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@H](O)C2- InChIKey
ABHNHVZFKPSPJP-DTXAGUPXSA-N- Molecular formula
- C19H28O2
- Average molar mass
- 288.4 g/mol
- Monoisotopic mass
- 288.20893013
Names & identifiers
- Preferred name
- 17beta-Hydroxy-D-homoestr-4-en-3-one
- IUPAC
- (4aR,4bS,6aR,8S,10aS,10bR)-8-hydroxy-6a-methyl-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydrochrysen-2-one
- English name
- 17β-Hydroxy-D-homoestr-4-en-3-one
- Molecular formula
- C19H28O2
- Molecular weight
- 288.42
Names & synonyms
13421-98-217beta-Hydroxy-D-homoestr-4-en-3-oneDTXSID701106236(4aR,4bS,6aR,8S,10aS,10bR)-4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-Tetradecahydro-8-hydroxy-6a-methyl-2(3H)-chrysenone17β-Hydroxy-D-homoestr-4-en-3-one2(3H)-Chrysenone, 4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-tetradecahydro-8-hydroxy-6a-methyl-, (4aR,4bS,6aR,8S,10aS,10bR)-
Database identifiers
- CAS
13421-98-2- PubChem CID
- 101281189
- DTXSID
DTXSID701106236- Nikkaji
- J129.764C
Properties
Computed structural propertiesFilling in
- XLogP
- 3.2
- 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
- 480
Physicochemical properties
- Melting point
- 128 °C · 128 °C
- Boiling point
- 448.1 · 448.1±45.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- pka
- 15.12 · 15.12±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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