Basic information
- CAS
1097-50-3- Standard SMILES
CC(=O)[C@@]12OC1C[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C- InChIKey
MSGQPOBWYUXEOQ-HUTPOGKCSA-N- Molecular formula
- C21H32O3
- Average molar mass
- 332.5 g/mol
- Monoisotopic mass
- 332.23514488
Names & identifiers
- Preferred name
- 16alpha,17-Epoxy-3beta-hydroxy-5alpha-pregnan-20-one
- IUPAC
- 1-[(1R,2S,6S,7S,10S,11S,14S,16S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone
- English name
- 16 alpha,17-epoxy-3 beta-hydroxy-5 alpha-pregnan-20-one
- Molecular formula
- C21H32O3
- Molecular weight
- 332.48
Names & synonyms
1097-50-316,17-Ehpo16alpha,17-Epoxy-3beta-hydroxy-5alpha-pregnan-20-one16 alpha,17-epoxy-3 beta-hydroxy-5 alpha-pregnan-20-oneDTXSID909112975-pregnene-3beta-ol-16,17-epoxi-20-one3beta-Hydroxy-5alpha-16,17-epoxypregnan-20-onePregnan-20-one, 16,17-epoxy-3-hydroxy-, (3beta,5alpha,16alpha)-Pregnan-20-one, 16,17-epoxy-3-hydroxy-, (3β,5α,16α)-1-((2aS,4S,6aS,6bS,8aS,8bS,9aR,10aS,10bR)-4-hydroxy-6a,8a-dimethylhexadecahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]oxiren-8b-yl)ethanone
Database identifiers
- CAS
1097-50-3- PubChem CID
- 150883
- DTXSID
DTXSID90911297
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 588
Physicochemical properties
- Melting point
- 176 · 176-178 °C
- Boiling point
- 449.177 · 449.177±20.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.159 · 1.159±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 15.107 · 15.107±0.70(predicted)
Chemistry & industry
Suppliers1 total
上海悠宁资源化学科技有限公司021-50454025 18930054025
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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