[(2S,3S,4R,6R)-2-[[(3S,5S,8R,9S,10S,11S,13R,14S,17R)-10-Formyl-5,11,14-Trihydroxy-13-Methyl-12-Oxo-17-(6-Oxopyran-3-Yl)-1,2,3,4,6,7,8,9,11,15,16,17-Dodecahydrocyclopenta[a]Phenanthren-3-Yl]Oxy]-3-Hydroxy-6-Methyloxan-4-Yl] Acetate
[CAS# 101329-50-4]

Identification

• Name: [(2S,3S,4R,6R)-2-[[(3S,5S,8R,9S,10S,11S,13R,14S,17R)-10-Formyl-5,11,14-Trihydroxy-13-Methyl-12-Oxo-17-(6-Oxopyran-3-Yl)-1,2,3,4,6,7,8,9,11,15,16,17-Dodecahydrocyclopenta[a]Phenanthren-3-Yl]Oxy]-3-Hydroxy-6-Methyloxan-4-Yl] Acetate
• Synonyms: [(2S,3S,4R,6R)-2-[[(3S,5S,8R,9S,10S,11S,13R,14S,17R)-10-Formyl-5,11,14-Trihydroxy-13-Methyl-12-Oxo-17-(6-Oxopyran-3-Yl)-1,2,3,4,6,7,8,9,11,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-3-Hydroxy-6-Methyl-Tetrahydropyran-4-Yl] Acetate; Acetic Acid [(2S,3S,4R,6R)-2-[[(3S,5S,8R,9S,10S,11S,13R,14S,17R)-10-Formyl-5,11,14-Trihydroxy-13-Methyl-12-Oxo-17-(6-Oxo-3-Pyranyl)-1,2,3,4,6,7,8,9,11,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-3-Hydroxy-6-Methyl-4-Tetrahydropyranyl] Ester; Acetic Acid [(2S,3S,4R,6R)-2-[[(3S,5S,8R,9S,10S,11S,13R,14S,17R)-10-Formyl-5,11,14-Trihydroxy-12-Keto-17-(6-Ketopyran-3-Yl)-13-Methyl-1,2,3,4,6,7,8,9,11,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-3-Hydroxy-6-Methyl-Tetrahydropyran-4-Yl] Ester
• Molecular Formula: C₃₂H₄₂O₁₂
• Molecular Weight: 618.68
• CAS Registry Number: 101329-50-4
• SMILES: [C@H]34[C@]1(O)[C@@]([C@H](CC1)C2=COC(=O)C=C2)(C(=O)[C@@H](O)[C@@H]3[C@@]6([C@](O)(CC4)C[C@@H](O[C@@H]5O[C@@H](C[C@@H](OC(=O)C)[C@@H]5O)C)CC6)C=O)C
• InChI: 1S/C32H42O12/c1-16-12-22(43-17(2)34)25(36)28(42-16)44-19-6-9-30(15-33)24-21(7-10-31(30,39)13-19)32(40)11-8-20(18-4-5-23(35)41-14-18)29(32,3)27(38)26(24)37/h4-5,14-16,19-22,24-26,28,36-37,39-40H,6-13H2,1-3H3/t16-,19+,20-,21-,22-,24-,25+,26+,28+,29+,30+,31+,32+/m1/s1
• InChIKey: KWKQJZASURFCDP-ZPARAVGQSA-N

Properties

• Density: 1.431g/cm³ (Cal.)
• Boiling point: 808.824°C at 760 mmHg (Cal.)
• Flash point: 258.15°C (Cal.)