Tocris-1047
Basic information
- Standard SMILES
C[C@@]12CC[C@@H]3c4ccc(O)cc4C[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
VWUXBMIQPBEWFH-DFYCQNRSSA-N- Molecular formula
- C32H47F5O3S
- Average molar mass
- 606.8 g/mol
- Monoisotopic mass
- 606.31660734
Names & identifiers
- Preferred name
- Tocris-1047
- IUPAC
- (7S,8R,9S,13R,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Names & synonyms
Tocris-1047CHEMBL1597812VWUXBMIQPBEWFH-DFYCQNRSSA-NDTXSID901348666NCGC00024964-01
Database identifiers
- PubChem CID
- 6604801
- DTXSID
DTXSID901348666- ChEMBL
CHEMBL1597812
Properties
Computed structural properties
- XLogP
- 9.2
- Topological polar surface area
- 76.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 14
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 854
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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