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Basic information
- CAS
91418-75-6- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CCC2[C@@H]3[C@@H](NC(=O)c4cccc(N=C=S)c4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C- InChIKey
RUKICQBZJKXNPT-UEPOAMEDSA-N- Molecular formula
- C32H44N2O5S
- Average molar mass
- 568.78 g/mol
- Monoisotopic mass
- 568.29709351
Names & identifiers
- Preferred name
- 3,12-Dihydroxy-7-{[hydroxy(3-isothiocyanatophenyl)methylidene]amino}cholan-24-oic acid
- IUPAC
- (14xi,17R)-3alpha,12alpha-Dihydroxy-7beta-{[hydroxy(3-isothiocyanatophenyl)methylidene]amino}-5beta-cholan-24-oic acid
- English name
- 3'-isothiocyanatobenzamidecholic acid
- Molecular formula
- C32H44N2O5S
- Molecular weight
- 568.77
Names & synonyms
3'-isothiocyanatobenzamidecholic acid
Database identifiers
- CAS
91418-75-6- PubChem CID
- 124635
- DTXSID
DTXSID90919758
Properties
Physicochemical properties
- Boiling point
- 756.828 · 756.828±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.364 · 1.364±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.758 · 4.758±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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