3'-Isothiocyanatobenzamidecholic Acid
[CAS# 91418-75-6]

Identification

• Name: 3'-Isothiocyanatobenzamidecholic Acid
• Synonyms: (4R)-4-[(3R,5R,7S,8R,9S,10S,12S,13R,17R)-3,12-Dihydroxy-7-[[(3-Isothiocyanatophenyl)-Oxomethyl]Amino]-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoic Acid; (4R)-4-[(3R,5R,7S,8R,9S,10S,12S,13R,17R)
• Molecular Formula: C₃₂H₄₄N₂O₅S
• Molecular Weight: 568.77
• CAS Registry Number: 91418-75-6
• SMILES: [C@H]1(CC[C@]2([C@@H](C1)C[C@@H]([C@@H]3[C@@H]2C[C@@H]([C@]4(C3CC[C@@H]4[C@@H](CCC(O)=O)C)C)O)NC(C5=CC(=CC=C5)N=C=S)=O)C)O
• InChI: 1S/C32H44N2O5S/c1-18(7-10-28(37)38)23-8-9-24-29-25(16-27(36)32(23,24)3)31(2)12-11-22(35)14-20(31)15-26(29)34-30(39)19-5-4-6-21(13-19)33-17-40/h4-6,13,18,20,22-27,29,35-36H,7-12,14-16H2,1-3H3,(H,34,39)(H,37,38)/t18-,20+,22-,23-,24?,25+,26+,27+,29+,31+,32-/
• InChIKey: RUKICQBZJKXNPT-UEPOAMEDSA-N

Properties

• Density: 1.364g/cm³ (Cal.)
• Boiling point: 756.828°C at 760 mmHg (Cal.)
• Flash point: 411.515°C (Cal.)