Molecule ID: 122164828

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

Description: The molecule is a steroid sulfate that is 5alpha-pregnane-3,20beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of a 5alpha-pregnane-3,20beta-diol disulfate anion and a 5alpha-pregnane-3,20beta-diol disulfate(2-).

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

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

InChI: InChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/t13-,14+,15?,16+,17-,18+,19+,20+,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 144.0 Ų
- LogP: 4.4