5,14-Dihydroxy-3beta-[2-(3-Methyl-1-Oxobutoxy)-1-Oxopropoxy]-19-Oxo-5beta-Card-20(22)-Enolide
[CAS# 63979-74-8]

Identification

• Name: 5,14-Dihydroxy-3beta-[2-(3-Methyl-1-Oxobutoxy)-1-Oxopropoxy]-19-Oxo-5beta-Card-20(22)-Enolide
• Synonyms: [2-[[(3S,5S,10S,13R,14S,17R)-10-Formyl-5,14-Dihydroxy-13-Methyl-17-(5-Oxo-2H-Furan-3-Yl)-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]-1-Methyl-2-Oxo-Ethyl] 3-Methylbutanoate; 3-Methylbutanoic Acid [2-[[(3S,5S,10S,13R,14S,17R)-10-Formyl-5,14-Dihydroxy-13-Methyl-17-(5-Oxo-2H-Furan-3-Yl)-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]-1-Methyl-2-Oxoethyl] Ester; 3-Methylbutyric Acid [2-[[(3S,5S,10S,13R,14S,17R)-10-Formyl-5,14-Dihydroxy-17-(5-Keto-2H-Furan-3-Yl)-13-Methyl-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]-2-Keto-1-Methyl-Ethyl] Ester
• Molecular Formula: C₃₁H₄₄O₉
• Molecular Weight: 560.68
• CAS Registry Number: 63979-74-8
• SMILES: [C@]34([C@@](O)(C1C([C@@]2([C@](O)(CC1)C[C@@H](OC(=O)C(OC(=O)CC(C)C)C)CC2)C=O)CC3)CC[C@@H]4C5=CC(OC5)=O)C
• InChI: 1S/C31H44O9/c1-18(2)13-26(34)39-19(3)27(35)40-21-5-10-29(17-32)23-6-9-28(4)22(20-14-25(33)38-16-20)8-12-31(28,37)24(23)7-11-30(29,36)15-21/h14,17-19,21-24,36-37H,5-13,15-16H2,1-4H3/t19?,21-,22+,23?,24?,28+,29-,30-,31-/m0/s1
• InChIKey: APRJUYNZWKJHCB-AFBWHMRBSA-N

Properties

• Density: 1.275g/cm³ (Cal.)
• Boiling point: 693.646°C at 760 mmHg (Cal.)
• Flash point: 219.245°C (Cal.)