Basic information
- Standard SMILES
CCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C- InChIKey
RAFNGDAGADMMLL-AMMWCUJOSA-N- Molecular formula
- C25H34O5
- Average molar mass
- 414.5 g/mol
- Monoisotopic mass
- 414.24062418
Names & identifiers
- Preferred name
- 17alpha-Hydroxy-21-butanoyloxy-pregna-4,9(11)-diene-3,20-dione
- IUPAC
- [2-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
Names & synonyms
SCHEMBL15753111RAFNGDAGADMMLL-AMMWCUJOSA-N17alpha-hydroxy-21 -butanoyloxy-pregna-4,9(11)-diene-3,20-dione17alpha-hydroxy-21-butanoyloxy-pregna-4,9(11)-diene-3,20-dione
Database identifiers
- PubChem CID
- 86720232
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 838
Related reactions
2 records
Compound notes
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