(3-beta,20-beta)-29-((2-hydroxyethyl)amino)-11,29-dioxoolean-12-en-3-yl N-(2-hydroxyethyl)-2-O-(2,3,4-tri-O-acetyl-N-(2-hydroxyethyl)-beta-D-glucopyranuronamidosyl)-alpha-D-Glucopyranosiduronamide 3,4-diacetate
[CAS# 126145-79-7]

Identification

• Name: (3-beta,20-beta)-29-((2-hydroxyethyl)amino)-11,29-dioxoolean-12-en-3-yl N-(2-hydroxyethyl)-2-O-(2,3,4-tri-O-acetyl-N-(2-hydroxyethyl)-beta-D-glucopyranuronamidosyl)-alpha-D-Glucopyranosiduronamide 3,4-diacetate
• Synonyms: [3-Acetoxy-2-(2-Hydroxyethylcarbamoyl)-6-[[11-(2-Hydroxyethylcarbamoyl)-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-[4,5,6-Triacetoxy-2-(2-Hydroxyethylcarbamoyl)Tetrahydropyran-3-Yl]Oxy-Tetrahydropyran-4-Yl] Acetate; Acetic Acid [3-Acetoxy-2-[(2-Hydroxyethylamino)-Oxomethyl]-6-[[11-[(2-Hydroxyethylamino)-Oxomethyl]-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-[[4,5,6-Triacetoxy-2-[(2-Hydroxyethylamino)-Oxomethyl]-3-Tetrahydropyranyl]Oxy]-4-Tetrahydropyranyl] Ester; Acetic Acid [3-Acetoxy-2-(2-Hydroxyethylcarbamoyl)-6-[[11-(2-Hydroxyethylcarbamoyl)-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-[4,5,6-Triacetoxy-2-(2-Hydroxyethylcarbamoyl)Tetrahydropyran-3-Yl]Oxy-Tetrahydropyran-4-Yl] Ester
• Molecular Formula: C₅₈H₈₇N₃O₂₁
• Molecular Weight: 1162.33
• CAS Registry Number: 126145-79-7
• SMILES: C(NC(=O)C3(CC2C1=CC(=O)C4C(C1(CCC2(CC3)C)C)(CCC7C4(CCC(OC5OC(C(OC(=O)C)C(OC(=O)C)C5OC6C(OC(=O)C)C(OC(=O)C)C(OC6C(=O)NCCO)OC(=O)C)C(=O)NCCO)C7(C)C)C)C)C)CO
• InChI: 1S/C58H87N3O21/c1-29(65)74-39-41(75-30(2)66)46(80-40-42(76-31(3)67)45(77-32(4)68)50(78-33(5)69)81-44(40)49(72)60-22-25-63)51(82-43(39)48(71)59-21-24-62)79-38-14-15-56(10)37(53(38,6)7)13-16-58(12)47(56)36(70)27-34-35-28-55(9,52(73)61-23-26-64)18-17-54(35,8)19-20-57(34,58)11/h27,35,37-47,50-51,62-64H,13-26,28H2,1-12H3,(H,59,71)(H,60,72)(H,61,73)
• InChIKey: GJDAXEDGJYHHBV-UHFFFAOYSA-N

Properties

• Density: 1.327g/cm³ (Cal.)
• Boiling point: 1149.957°C at 760 mmHg (Cal.)
• Flash point: 649.27°C (Cal.)