2-[[(4aR,6aS,6bR,8aS,11S,12aR,14bS)-11-[(2-Carboxybenzoyl)Oxymethyl]-4,4,6a,6b,8a,11,14b-Heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-Dodecahydropicen-3-Yl]Oxycarbonyl]Benzoic Acid
[CAS# 102416-28-4]

Identification

• Name: 2-[[(4aR,6aS,6bR,8aS,11S,12aR,14bS)-11-[(2-Carboxybenzoyl)Oxymethyl]-4,4,6a,6b,8a,11,14b-Heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-Dodecahydropicen-3-Yl]Oxycarbonyl]Benzoic Acid
• Synonyms: 2-[[(4Ar,6As,6Br,8As,11S,12Ar,14Bs)-11-[[(2-Carboxyphenyl)-Oxomethoxy]Methyl]-4,4,6A,6B,8A,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A-Dodecahydropicen-3-Yl]Oxy-Oxomethyl]Benzoic Acid; 2-[[(4Ar,6As,6Br,8As,11S,12Ar,14Bs)-11-[(2-Carboxyphenyl)Carbonyloxymethyl]-4,4,6A,6B,8A,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A-Dodecahydropicen-3-Yl]Oxycarbonyl]Benzoic Acid; 18-Olean-9(11),12-Diene-3,30-Diol Dihemiphthalate
• Molecular Formula: C₄₆H₅₆O₈
• Molecular Weight: 736.94
• CAS Registry Number: 102416-28-4
• SMILES: [C@@]14([C@]5(C(=CC=C1[C@@]3([C@H](C(C(OC(=O)C2=C(C(=O)O)C=CC=C2)CC3)(C)C)CC4)C)[C@H]6[C@@](CC5)(CC[C@@](C6)(COC(=O)C7=C(C(=O)O)C=CC=C7)C)C)C)C
• InChI: 1S/C46H56O8/c1-41(2)34-18-21-46(7)35(44(34,5)20-19-36(41)54-40(52)31-15-11-9-13-29(31)38(49)50)17-16-32-33-26-42(3,22-23-43(33,4)24-25-45(32,46)6)27-53-39(51)30-14-10-8-12-28(30)37(47)48/h8-17,33-34,36H,18-27H2,1-7H3,(H,47,48)(H,49,50)/t33-,34-,36?,42-,43+,44-,45+,46+/m0/s1
• InChIKey: OVUWHPVLTCHBKS-YOOADNSVSA-N

Properties

• Density: 1.252g/cm³ (Cal.)
• Boiling point: 811.585°C at 760 mmHg (Cal.)
• Flash point: 236.84°C (Cal.)