Sodium (4aR,5R,6aR,6aS,6bR,8aR,12aR,14bS)-5-Hydroxy-2,2,6a,6b,9,9,12a-Heptamethyl-10-Sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-Tetradecahydropicene-4a-Carboxylic Acid
[CAS# 152013-72-4]

Identification

• Name: Sodium (4aR,5R,6aR,6aS,6bR,8aR,12aR,14bS)-5-Hydroxy-2,2,6a,6b,9,9,12a-Heptamethyl-10-Sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-Tetradecahydropicene-4a-Carboxylic Acid
• Synonyms: Sodium (4Ar,5R,6Ar,6As,6Br,8Ar,12Ar,14Bs)-5-Hydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-10-Sulfoxy-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid; 16-Hydroxy-3-(Sulfooxy)Olean-12-En-28-Oic Acid Monosodium Salt, (3Beta,16Alpha)-; Echinocystic Acid 3-O-Sodium Sulfate
• Molecular Formula: C₃₀H₄₈NaO₇S
• Molecular Weight: 575.75
• CAS Registry Number: 152013-72-4
• SMILES: [C@@]23([C@@H]([C@@]1([C@H](C(C(O[S](=O)(=O)O)CC1)(C)C)CC2)C)CC=C4[C@]3(C[C@@H](O)[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C.[Na+]
• InChI: 1S/C30H48O7S.Na/c1-25(2)14-15-30(24(32)33)19(16-25)18-8-9-21-27(5)12-11-23(37-38(34,35)36)26(3,4)20(27)10-13-28(21,6)29(18,7)17-22(30)31;/h8,19-23,31H,9-17H2,1-7H3,(H,32,33)(H,34,35,36);/q;+1/t19-,20-,21+,22+,23?,27-,28+,29+,30+;/m0./s1
• InChIKey: JIJSEQNPAJALDU-KEDXJNOMSA-N