2-[[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-[(2-Carboxybenzoyl)Oxymethyl]-4,4,6a,6b,8a,11,14b-Heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-Dodecahydropicen-3-Yl]Oxycarbonyl]Benzoic Acid
[CAS# 102416-29-5]

Identification

• Name: 2-[[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-[(2-Carboxybenzoyl)Oxymethyl]-4,4,6a,6b,8a,11,14b-Heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-Dodecahydropicen-3-Yl]Oxycarbonyl]Benzoic Acid
• Synonyms: 2-[[(3S,4Ar,6Ar,6Bs,8As,11S,14Ar,14Bs)-11-[[(2-Carboxyphenyl)-Oxomethoxy]Methyl]-4,4,6A,6B,8A,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,14A-Dodecahydropicen-3-Yl]Oxy-Oxomethyl]Benzoic Acid; 2-[[(3S,4Ar,6Ar,6Bs,8As,11S,14Ar,14Bs)-11-[(2-Carboxyphenyl)Carbonyloxymethyl]-4,4,6A,6B,8A,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,14A-Dodecahydropicen-3-Yl]Oxycarbonyl]Benzoic Acid; Oleana-11,13(18)-Diene-3,20-Diol, Bis(Hydrogen 1,2-Benzenedicarboxylate), (3Beta,20Beta)-
• Molecular Formula: C₄₆H₅₆O₈
• Molecular Weight: 736.94
• CAS Registry Number: 102416-29-5
• SMILES: [C@@H]45[C@]([C@]1(C(=C2[C@@](CC1)(CC[C@@](C2)(COC(=O)C3=CC=CC=C3C(=O)O)C)C)C=C4)C)(CC[C@@H]7[C@@]5(CC[C@H](OC(=O)C6=C(C(=O)O)C=CC=C6)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/h8-17,34-36H,18-27H2,1-7H3,(H,47,48)(H,49,50)/t34-,35+,36-,42-,43+,44-,45+,46+/m0/s1
• InChIKey: AKEMIRQFANFFKU-NCYRAAIKSA-N

Properties

• Density: 1.252g/cm³ (Cal.)
• Boiling point: 810.263°C at 760 mmHg (Cal.)
• Flash point: 236.374°C (Cal.)