2-[[(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[(2-Carboxybenzoyl)Oxymethyl]-4,4,6a,6b,8a,11,14b-Heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-Tetradecahydropicen-3-Yl]Oxycarbonyl]Benzoic Acid
[CAS# 102416-27-3]

Identification

• Name: 2-[[(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-[(2-Carboxybenzoyl)Oxymethyl]-4,4,6a,6b,8a,11,14b-Heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-Tetradecahydropicen-3-Yl]Oxycarbonyl]Benzoic Acid
• Synonyms: 2-[[(4Ar,6Ar,6Bs,8As,11S,12Ar,14Ar,14Br)-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,14,14A-Tetradecahydropicen-3-Yl]Oxy-Oxomethyl]Benzoic Acid; 2-[[(4Ar,6Ar,6Bs,8As,11S,12Ar,14Ar,14Br)-11-[(2-Carboxyphenyl)Carbonyloxymethyl]-4,4,6A,6B,8A,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxycarbonyl]Benzoic Acid; 18-Olean-12-Ene-3,30-Diol Dihemiphthalate
• Molecular Formula: C₄₆H₅₈O₈
• Molecular Weight: 738.96
• CAS Registry Number: 102416-27-3
• SMILES: [C@@H]15[C@]([C@]2(C(=CC1)[C@H]3[C@@](CC2)(CC[C@@](C3)(COC(=O)C4=C(C(=O)O)C=CC=C4)C)C)C)(CC[C@@H]7[C@@]5(CCC(OC(=O)C6=C(C(=O)O)C=CC=C6)C7(C)C)C)C
• InChI: 1S/C46H58O8/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/h8-16,33-36H,17-27H2,1-7H3,(H,47,48)(H,49,50)/t33-,34-,35+,36?,42-,43+,44-,45+,46+/m0/s1
• InChIKey: GFCQDXRBTQVNJC-OTGCZYGJSA-N

Properties

• Density: 1.239g/cm³ (Cal.)
• Boiling point: 799.247°C at 760 mmHg (Cal.)
• Flash point: 231.823°C (Cal.)