(1R,2R,4aS,6aR,6aS,6bR,10S,12aR,14bR)-1-Hydroxy-1,2,6a,6b,9,9,12a-Heptamethyl-10-(3-Methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-Tetradecahydropicene-4a-Carboxylic Acid
[CAS# 150853-96-6]

Identification

• Name: (1R,2R,4aS,6aR,6aS,6bR,10S,12aR,14bR)-1-Hydroxy-1,2,6a,6b,9,9,12a-Heptamethyl-10-(3-Methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-Tetradecahydropicene-4a-Carboxylic Acid
• Synonyms: (1R,2R,4As,6Ar,6As,6Br,10S,12Ar,14Br)-1-Hydroxy-1,2,6A,6B,9,9,12A-Heptamethyl-10-(3-Methyl-1-Oxobutoxy)-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid; (1R,2R,4As,6Ar,6As,6Br,10S,12Ar,14Br)-1-Hydroxy-10-Isovaleryloxy-1,2,6A,6B,9,9,12A-Heptamethyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid; 3-Isovaleroyl-19-Hydroxyursolic Acid
• Molecular Formula: C₃₅H₅₆O₅
• Molecular Weight: 556.82
• CAS Registry Number: 150853-96-6
• SMILES: [C@@]13([C@]4(C(=CC[C@@H]1[C@@]2(C(C([C@@H](OC(=O)CC(C)C)CC2)(C)C)CC3)C)[C@@H]5[C@](CC4)(C(=O)O)CC[C@H]([C@]5(O)C)C)C)C
• InChI: 1S/C35H56O5/c1-21(2)20-27(36)40-26-14-15-31(6)24(30(26,4)5)13-16-33(8)25(31)11-10-23-28-34(9,39)22(3)12-17-35(28,29(37)38)19-18-32(23,33)7/h10,21-22,24-26,28,39H,11-20H2,1-9H3,(H,37,38)/t22-,24?,25-,26+,28+,31+,32-,33-,34-,35+/m1/s1
• InChIKey: VNSKBPUANWSMPF-NVCZMFLESA-N

Properties

• Density: 1.115g/cm³ (Cal.)
• Boiling point: 623.159°C at 760 mmHg (Cal.)
• Flash point: 185.218°C (Cal.)