3-(beta-D-Glucopyranosyl(1-4)-beta-D-xylopyranosyl)-28-O-beta-D-glucopyranosyl-11-oxo-30-methyloleanate-12-en-2beta,3beta,23-trihydroxy-28-oic acid
[CAS# 140364-79-0]

Identification

• Name: 3-(beta-D-Glucopyranosyl(1-4)-beta-D-xylopyranosyl)-28-O-beta-D-glucopyranosyl-11-oxo-30-methyloleanate-12-en-2beta,3beta,23-trihydroxy-28-oic acid
• Synonyms: O2-Methyl O4a-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl] (2R,4Ar,6Ar,6As,6Br,9R,10R,11S,12As,14Br)-10-[(2S,3R,4R,5R)-3,4-Dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-11-Hydroxy-9-(Hydroxymethyl)-2,6A,6B,9,12A-Pentamethyl-13-Oxo-3,4,5,6,6A,7,8,8A,10,11,12,14B-Dodecahydro-1H-Picene-2,4A-Dicarboxylate; (2R,4Ar,6Ar,6As,6Br,9R,10R,11S,12As,14Br)-10-[[(2S,3R,4R,5R)-3,4-Dihydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-11-Hydroxy-9-(Hydroxymethyl)-2,6A,6B,9,12A-Pentamethyl-13-Oxo-3,4,5,6,6A,7,8,8A,10,11,12,14B-Dodecahydro-1H-Picene-2,4A-Dicarboxylic Acid O2-Methyl O4a-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl] Ester; (2R,4Ar,6Ar,6As,6Br,9R,10R,11S,12As,14Br)-10-[(2S,3R,4R,5R)-3,4-Dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-11-Hydroxy-13-Keto-2,6A,6B,9,12A-Pentamethyl-9-Methylol-3,4,5,6,6A,7,8,8A,10,11,12,14B-Dodecahydro-1H-Picene-2,4A-Dicarboxylic Acid O2-Methyl O4a-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl] Ester
• Molecular Formula: C₄₈H₇₄O₂₂
• Molecular Weight: 1003.10
• CAS Registry Number: 140364-79-0
• SMILES: [C@@H]15[C@]([C@]2(C(=CC1=O)[C@@H]4[C@](CC2)(C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)=O)CC[C@](C4)(C(OC)=O)C)C)(CCC8[C@@]5(C[C@H](O)[C@H](O[C@@H]7OC[C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]7O)[C@]8(CO)C)C)C
• InChI: 1S/C48H74O22/c1-43(41(62)64-6)9-11-48(42(63)70-40-35(61)32(58)29(55)25(17-50)67-40)12-10-46(4)20(21(48)14-43)13-22(52)36-44(2)15-23(53)37(45(3,19-51)27(44)7-8-47(36,46)5)69-38-33(59)30(56)26(18-65-38)68-39-34(60)31(57)28(54)24(16-49)66-39/h13,21,23-40,49-51,53-61H,7-12,14-19H2,1-6H3/t21-,23+,24-,25-,26-,27?,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,43-,44+,45+,46-,47-,48+/m1/s1
• InChIKey: DTFZRJDDQMLMNU-VTLMFQDDSA-N

Properties

• Density: 1.516g/cm³ (Cal.)
• Boiling point: 1074.347°C at 760 mmHg (Cal.)
• Flash point: 305.163°C (Cal.)