Molecule ID: 70678963

IUPAC Name: [(1R,2R,5R,6R,9R,10R,12R,13R,15S)-12,13-dihydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] sulfate

Description: The molecule is an organosulfonate oxoanion obtained by the deprotonation of the sulfate group of eurysterol A sulfonic acid. It is a conjugate base of a eurysterol A sulfonic acid.

SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C[C@@H](O)[C@@]2(O)C[C@@H](OS(=O)(=O)[O-])CC[C@]12CO3

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

InChI: InChI=1S/C27H46O7S/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25/h17-23,28-29H,5-16H2,1-4H3,(H,30,31,32)/p-1/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m1/s1

Molecular Properties:
- Polar Surface Area: 125.0 Ų
- LogP: 4.8