Basic information
- CAS
80738-47-2- Standard SMILES
CC12C=CC(=O)C=C1CCC1C3CC4Cc5ccccc5CC4(C(=O)CO)C3(C)CC(O)C12F.O- InChIKey
XBGQGAPUUJJOTA-UHFFFAOYSA-N- Molecular formula
- C29H35FO5
- Average molar mass
- 482.6 g/mol
- Monoisotopic mass
- 482.24685237
Names & identifiers
- Preferred name
- 4b-Fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,7,12,12a,13,13a,13b,14,15-tetradecahydro-2H-benzo[5,6]indeno[2,1-a]phenanthren-2-one--water (1/1)
- IUPAC
- 11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate
Names & synonyms
DTXSID201001451NS001221384b-Fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,7,12,12a,13,13a,13b,14,15-tetradecahydro-2H-benzo[5,6]indeno[2,1-a]phenanthren-2-one--water (1/1)
Database identifiers
- CAS
80738-47-2- PubChem CID
- 64768
- DTXSID
DTXSID201001451
Properties
Computed structural properties
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 987
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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