Molecule ID: 126456482

IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfonatooxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate

Description: The molecule is a steroid sulfate oxoanion obtained by deprotonation of the sulfo groups of (24S)-hydroxycholesterol 3,24-disulfate. It is a conjugate base of a (24S)-hydroxycholesterol 3,24-disulfate.

SMILES: CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-]

SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring2][P][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][C@][Ring1][O][Branch1][C][C][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]

InChI: InChI=1S/C27H46O8S2/c1-17(2)25(35-37(31,32)33)11-6-18(3)22-9-10-23-21-8-7-19-16-20(34-36(28,29)30)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25H,6,8-16H2,1-5H3,(H,28,29,30)(H,31,32,33)/p-2/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 150.0 Ų
- LogP: 6.1