Molecule ID: 70678928

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

Description: The molecule is a steroid sulfate oxoanion which is a dianion obtained by the deprotonation of both the sulfate groups of clathsterol disulfonic acid. It is a conjugate base of a clathsterol disulfonic acid.

SMILES: CCCC(=O)OC(C(CC)C(C)C)C(OC(=O)CCC)[C@@H](C)[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@H]2[C@@H]3CCC4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@@]21C

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

InChI: InChI=1S/C39H66O15S2/c1-10-13-30(41)51-35(36(25(12-3)21(4)5)52-31(42)14-11-2)22(6)32-34(43)37(50-23(7)40)33-26-16-15-24-19-28(53-55(44,45)46)29(54-56(47,48)49)20-39(24,9)27(26)17-18-38(32,33)8/h21-22,24-29,32-37,43H,10-20H2,1-9H3,(H,44,45,46)(H,47,48,49)/p-2/t22-,24?,25?,26+,27-,28-,29-,32-,33+,34+,35?,36?,37+,38+,39-/m0/s1

Molecular Properties:
- Polar Surface Area: 249.0 Ų
- LogP: 6.8