Molecule ID: 131953086

IUPAC Name: (2S,3S,4S,5R,6R)-6-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

Description: The molecule is a steroid glucuronide anion that is the conjugate base of calcidiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a calcidiol. It is a conjugate base of a calcidiol 3-O-(beta-D-glucuronide).

SMILES: C=C1CC[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12

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

InChI: InChI=1S/C33H52O8/c1-19-10-13-23(40-31-28(36)26(34)27(35)29(41-31)30(37)38)18-22(19)12-11-21-9-7-17-33(5)24(14-15-25(21)33)20(2)8-6-16-32(3,4)39/h11-12,20,23-29,31,34-36,39H,1,6-10,13-18H2,2-5H3,(H,37,38)/p-1/b21-11+,22-12-/t20-,23+,24-,25+,26+,27+,28-,29+,31-,33-/m1/s1

Molecular Properties:
- Polar Surface Area: 140.0 Ų
- LogP: 5.5