Molecule ID: 101953438

IUPAC Name: 2-[[(2R,6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoyl]amino]ethanesulfonic acid

Description: The molecule is a cholestanoid obtained by formal condensation of the carboxy group of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid with the amino group of taurine. It has a role as a human xenobiotic metabolite. It is a cholestanoid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a monocarboxylic acid amide and an organosulfonic acid. It derives from a (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and a taurine.

SMILES: C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=NCCS(=O)(=O)O

SELFIES: [C][C@H1][Branch2][Ring2][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C][C][Branch1][C][O][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]

InChI: InChI=1S/C29H51NO6S/c1-18(6-5-7-19(2)27(33)30-14-15-37(34,35)36)22-8-9-23-26-24(11-13-29(22,23)4)28(3)12-10-21(31)16-20(28)17-25(26)32/h18-26,31-32H,5-17H2,1-4H3,(H,30,33)(H,34,35,36)/t18-,19-,20+,21-,22-,23+,24+,25-,26+,28+,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: 5.2