(3α,5β,7β,8ξ,12α)-3,12-Dihydroxy-7-[(3-isothiocyanatobenzoyl)amino]cholan-24-oic acid

More details:

• Systematic name

  (3alpha,5beta,7beta,8xi,12alpha)-3,12-Dihydroxy-7-[(3-isothiocyanatobenzoyl)amino]cholan-24-oic acid

• SMILES

  C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)NC(=O)c5cccc(c5)N=C=S)O)C

• Std. InChi

  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-/m1/s1

• Std. InChIKey

  RUKICQBZJKXNPT-CZUIJMFGSA-N

• Cite this record

  CSID:19980754, http://www.chemspider.com/Chemical-Structure.19980754.html (accessed 13:43, Apr 18, 2024)