Basic information
- CAS
60864-39-3- Standard SMILES
C[C@@H]1C(O)[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(CC(=O)O)C(=O)C(O)CC(=O)O- InChIKey
HATLICOKSHATNX-XALFKHJHSA-N- Molecular formula
- C26H31FO8
- Average molar mass
- 490.5 g/mol
- Monoisotopic mass
- 490.2002961
Names & identifiers
- Preferred name
- 4-[(1S,2S,3aS,3bS,5R,9aR,11aS)-1-(Carboxymethyl)-5-fluoro-3-hydroxy-2,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,7,9a,11,11a-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-3-hydroxy-4-oxobutanoic acid
- IUPAC
- 4-[(6R,8S,10R,13S,14S,16S,17S)-17-(carboxymethyl)-6-fluoro-15-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
Names & synonyms
DTXSID702097054-[(1S,2S,3aS,3bS,5R,9aR,11aS)-1-(Carboxymethyl)-5-fluoro-3-hydroxy-2,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,7,9a,11,11a-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-3-hydroxy-4-oxobutanoic acid
Database identifiers
- CAS
60864-39-3- PubChem CID
- 56841103
- DTXSID
DTXSID70209705
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 1,090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…