(3S,4aR,6aR,6aS,6bR,9S,10S,12aR,14bR)-9-Formyl-3,10-Dihydroxy-2,2,6a,6b,9,12a-Hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-Tetradecahydropicene-4a-Carboxylic Acid
[CAS# 152845-76-6]

Identification

• Name: (3S,4aR,6aR,6aS,6bR,9S,10S,12aR,14bR)-9-Formyl-3,10-Dihydroxy-2,2,6a,6b,9,12a-Hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-Tetradecahydropicene-4a-Carboxylic Acid
• Synonyms: (3S,4Ar,6Ar,6As,6Br,9S,10S,12Ar,14Br)-3,10-Dihydroxy-9-Methanoyl-2,2,6A,6B,9,12A-Hexamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid; 21-Hydroxygypsogenin; Olean-12-En-28-Oic Acid, 3,21-Dihydroxy-23-Oxo-, (3Beta,4Alpha,21Beta)-
• Molecular Formula: C₃₀H₄₆O₅
• Molecular Weight: 486.69
• CAS Registry Number: 152845-76-6
• SMILES: [C@@]13([C@]4(C(=CC[C@@H]1[C@@]2(C([C@@]([C@@H](O)CC2)(C=O)C)CC3)C)[C@@H]5[C@@](CC4)(C[C@H](O)C(C5)(C)C)C(=O)O)C)C
• InChI: 1S/C30H46O5/c1-25(2)15-19-18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-29(21,6)28(18,5)13-14-30(19,24(34)35)16-23(25)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20?,21-,22+,23+,26+,27+,28-,29-,30-/m1/s1
• InChIKey: MFGKQCGZFKURGT-JBGSRZDXSA-N

Properties

• Density: 1.188g/cm³ (Cal.)
• Boiling point: 613.275°C at 760 mmHg (Cal.)
• Flash point: 338.716°C (Cal.)