Basic information
- CAS
6947-47-3- Standard SMILES
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](SC(C)=O)[C@]4(C)[C@H]3CC[C@@]21C- InChIKey
BNBPQUFWHJQUKO-GTZSVAMFSA-N- Molecular formula
- C25H34O6S
- Average molar mass
- 462.6 g/mol
- Monoisotopic mass
- 462.20760997
Names & identifiers
- Preferred name
- [2-[(1S,8S,9S,10R,13S,14S,17R)-1-acetylsulfanyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
- IUPAC
- [2-[(1S,8S,9S,10R,13S,14S,17R)-1-acetylsulfanyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Names & synonyms
NSC56958NSC-56958
Database identifiers
- CAS
6947-47-3- PubChem CID
- 245239
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 895
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…