sodium (S,Z)-3-(2-((1R,3aS,7aR,E)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexyl sulfate

Analyte Name

sodium (S,Z)-3-(2-((1R,3aS,7aR,E)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexyl sulfate

Molecular Formula

C28 H43 Na O5 S

Molecular Weight

514.693

Accurate Mass

514.273

SMILES

C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](CCC3=C)OS(=O)(=O)O[Na])\CCC[C@]12C

InChI

InChI=1S/C28H44O5S.Na/c1-19-10-14-24(33-34(30,31)32)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)29;/h9,11-13,20-21,24-26,29H,1,7-8,10,14-18H2,2-6H3,(H,30,31,32);/q;+1/p-1/b11-9+,22-12+,23-13-;/t20-,21+,24+,25-,26+,28-;/m1./s1

IUPAC

[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxysulfonyloxysodium

Country of Origin

CANADA

Product Format

Neat