Basic information
- CAS
51267-63-1- Standard SMILES
C#CC1(O)CC[C@H]2[C@@H]3CCC45O[C@@H]4C(=O)CC[C@@H]5[C@H]3CC[C@@]21C- InChIKey
KFLSFLKSZVHGAZ-MXKUIYOCSA-N- Molecular formula
- C20H26O3
- Average molar mass
- 314.4 g/mol
- Monoisotopic mass
- 314.18819469
Names & identifiers
- Preferred name
- 17-Hydroxy-4,5-epoxy-19-norpregn-20-yn-3-one
- IUPAC
- (1S,2R,6S,11R,12S,16S)-15-ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
Names & synonyms
17-Hydroxy-4,5-epoxy-19-norpregn-20-yn-3-oneDTXSID90965558(17xi)-17-Hydroxy-4alpha-4,5-epoxy-19-norpregn-20-yn-3-one(1S,2R,6S,11R,12S,16S)-15-Ethynyl-15-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
Database identifiers
- CAS
51267-63-1- PubChem CID
- 63025
- DTXSID
DTXSID90965558
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 632
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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