(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-Glucopyranosiduronic acid
[CAS# 103000-77-7]

Identification

• Name: (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-Glucopyranosiduronic acid
• Synonyms: (2S,3S,4S,5R,6R)-6-[[(3S,4Ar,6Ar,6Bs,8As,11S,12Ar,14Ar,14Bs)-11-Carboxy-4,4,6A,6B,8A,11,14B-Heptamethyl-14-Oxo-2,3,4A,5,6,7,8,9,10,12,12A,14A-Dodecahydro-1H-Picen-3-Yl]Oxy]-5-[(2R,3R,4S,5S,6S)-6-Carboxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Yl]Oxy-3,4-Dihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6R)-6-[[(3S,4Ar,6Ar,6Bs,8As,11S,12Ar,14Ar,14Bs)-11-Carboxy-4,4,6A,6B,8A,11,14B-Heptamethyl-14-Oxo-2,3,4A,5,6,7,8,9,10,12,12A,14A-Dodecahydro-1H-Picen-3-Yl]Oxy]-5-[[(2R,3R,4S,5S,6S)-6-Carboxy-3,4,5-Trihydroxy-2-Tetrahydropyranyl]Oxy]-3,4-Dihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6R)-6-[[(3S,4Ar,6Ar,6Bs,8As,11S,12Ar,14Ar,14Bs)-11-Carboxy-14-Keto-4,4,6A,6B,8A,11,14B-Heptamethyl-2,3,4A,5,6,7,8,9,10,12,12A,14A-Dodecahydro-1H-Picen-3-Yl]Oxy]-5-[(2R,3R,4S,5S,6S)-6-Carboxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Yl]Oxy-3,4-Dihydroxy-Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₄₂H₆₂O₁₆
• Molecular Weight: 822.94
• CAS Registry Number: 103000-77-7
• SMILES: [C@@]15([C@]7(C(=CC([C@@H]1[C@@]4([C@H](C(C)(C)[C@@H](O[C@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)C(=O)O)O)O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)C(=O)O)CC4)CC5)C)=O)[C@@H]6C[C@@](C(=O)O)(CC[C@@]6(CC7)C)C)C)C
• InChI: 1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1
• InChIKey: LPLVUJXQOOQHMX-MOGLOQIBSA-N

Properties

• Density: 1.437g/cm³ (Cal.)
• Boiling point: 971.369°C at 760 mmHg (Cal.)
• Flash point: 288.132°C (Cal.)