sodium [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,1R)-1,4,5,5,6-pentamethylhept-3-enyl]-2,3-disulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] sulfate
[CAS# 85748-14-7]

Identification

• Name: sodium [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,1R)-1,4,5,5,6-pentamethylhept-3-enyl]-2,3-disulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] sulfate
• Synonyms: 24,25,26,26-Tetramethyl-5-α-cholestene-2β,3α,6α-triol trisulfate; Ergost-23-ene-2,3,6-triol, 25-(1-methylethyl)-, tris(hydrogen sulfate), trisodium salt, (2β,3α,5α,6α,23E)-; sokotrasterol sulfate
• Molecular Formula: C₃₁H₅₁NaO₁₂S₃
• Molecular Weight: 734.91
• CAS Registry Number: 85748-14-7
• SMILES: [Na+].[O-]S(=O)(=O)O[C@H]4C[C@@H]3[C@@H](OS([O-])(=O)=O)C[C@@H]1[C@H](CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C\C=C(/C)C(C)(C)C(C)C)[C@@]3(C)C[C@@H]4OS([O-])(=O)=O
• InChI: 1S/C31H54O12S3.Na/c1-18(2)29(5,6)20(4)10-9-19(3)22-11-12-23-21-15-26(41-44(32,33)34)25-16-27(42-45(35,36)37)28(43-46(38,39)40)17-31(25,8)24(21)13-14-30(22,23)7;/h10,18-19,21-28H,9,11-17H2,1-8H3,(H,32,33,34)(H,35,36,37)(H,38,39,40);/q;+1/p-3/b20-10+;/t19-,21+,22-,23+,24+,25-,26+,27+,28+,30-,31-;/m1./s1
• InChIKey: GVKHECOMQHOYEB-CYOKOKIMSA-K