(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-Acetyloxy-6a-(Benzoyloxymethyl)-2,2,6b,9,9,12a-Hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-Tetradecahydropicene-4a-Carboxylic Acid
[CAS# 102637-05-8]

Identification

• Name: (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-Acetyloxy-6a-(Benzoyloxymethyl)-2,2,6b,9,9,12a-Hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-Tetradecahydropicene-4a-Carboxylic Acid
• Synonyms: (4As,6Ar,6Ar,6Br,8Ar,10S,12Ar,14Bs)-10-Acetoxy-6A-(Benzoyloxymethyl)-2,2,6B,9,9,12A-Hexamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid; (4As,6Ar,6Ar,6Br,8Ar,10S,12Ar,14Bs)-10-Acetoxy-2,2,6B,9,9,12A-Hexamethyl-6A-[(Oxo-Phenylmethoxy)Methyl]-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid; (4As,6Ar,6Ar,6Br,8Ar,10S,12Ar,14Bs)-10-Acetyloxy-2,2,6B,9,9,12A-Hexamethyl-6A-(Phenylcarbonyloxymethyl)-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid
• Molecular Formula: C₃₉H₅₄O₆
• Molecular Weight: 618.85
• CAS Registry Number: 102637-05-8
• SMILES: [C@@]23([C@@H]([C@@]1([C@H](C([C@@H](OC(=O)C)CC1)(C)C)CC2)C)CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)C6=CC=CC=C6)C
• InChI: 1S/C39H54O6/c1-25(40)45-31-16-17-36(6)29(35(31,4)5)15-18-37(7)30(36)14-13-27-28-23-34(2,3)19-20-38(28,33(42)43)21-22-39(27,37)24-44-32(41)26-11-9-8-10-12-26/h8-13,28-31H,14-24H2,1-7H3,(H,42,43)/t28-,29-,30+,31-,36-,37+,38-,39-/m0/s1
• InChIKey: SWHPMVMCXJNDBZ-JZYPULJSSA-N

Properties

• Density: 1.169g/cm³ (Cal.)
• Boiling point: 672.629°C at 760 mmHg (Cal.)
• Flash point: 198.462°C (Cal.)