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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 124635Generated: November 2, 2026

3,12-Dihydroxy-7-{[hydroxy(3-isothiocyanatophenyl)methylidene]amino}cholan-24-oic acid

3'-isothiocyanatobenzamidecholic acid

https://huagongshe.com/en/chemical/124635

3,12-Dihydroxy-7-{[hydroxy(3-isothiocyanatophenyl)methylidene]amino}cholan-24-oic acid molecular structure

Identifiers & Physical Properties

CAS No.91418-75-6
Molecular formulaC32H44N2O5S
Average molar mass568.78 g/mol
Monoisotopic mass568.29709351 g/mol
SMILESC[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
InChIKeyRUKICQBZJKXNPT-UEPOAMEDSA-N
PubChem CID124635
DTXSIDDTXSID90919758

Chemical & Physical Properties

Boiling point756.828±60.00 °C(Press: 760.00 Torr)(predicted)
Density1.364±0.14 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted)
pKa (acidity coefficient)4.758±0.10(predicted)