14,17,21-Trihydroxypregna-1,4-diene-3,20-dione
Basic information
- CAS
595-19-7- Standard SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@]1(O)CC[C@]2(O)C(=O)CO- InChIKey
FLRMVTVWFWWFTQ-FHBGEGHHSA-N- Molecular formula
- C21H28O5
- Average molar mass
- 360.4 g/mol
- Monoisotopic mass
- 360.19367399
Names & identifiers
- Preferred name
- 14,17,21-Trihydroxypregna-1,4-diene-3,20-dione
- IUPAC
- (8R,9S,10R,13S,14R,17R)-14,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-3-one
Names & synonyms
595-19-714,17,21-trihydroxypregna-1,4-diene-3,20-dioneNSC16013DTXSID30974902NSC-16013
Database identifiers
- CAS
595-19-7- PubChem CID
- 226019
- DTXSID
DTXSID30974902
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 739
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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