Basic information
- CAS
114593-88-3- Standard SMILES
C[C@]12CCC(=O)C=C1CCC1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCCCCO- InChIKey
YUFRCVRCAXAMAD-YJEIGABGSA-N- Molecular formula
- C27H40O7
- Average molar mass
- 476.6 g/mol
- Monoisotopic mass
- 476.27740361
Names & identifiers
- Preferred name
- Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-((6-hydroxy-1-oxohexyl)oxy)-, (11beta)-
- IUPAC
- [2-[(9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-hydroxyhexanoate
Names & synonyms
Pregn-4-ene-3,20-dione, 11,17-dihydroxy-21-((6-hydroxy-1-oxohexyl)oxy)-, (11beta)-
Database identifiers
- CAS
114593-88-3- PubChem CID
- 86142
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 865
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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