Hellebrigeninmonoacetate
[CAS# 100991-83-1]

Identification

• Name: Hellebrigeninmonoacetate
• Synonyms: Acetic Acid [(3S,5S,10R,13R,14S,17R)-5,14-Dihydroxy-10-(Hydroxymethyl)-13-Methyl-17-(6-Oxo-3-Pyranyl)-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ester; Acetic Acid [(3S,5S,10R,13R,14S,17R)-5,14-Dihydroxy-17-(6-Ketopyran-3-Yl)-13-Methyl-10-Methylol-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ester; [(3S,5S,10R,13R,14S,17R)-5,14-Dihydroxy-10-(Hydroxymethyl)-13-Methyl-17-(6-Oxopyran-3-Yl)-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ethanoate
• Molecular Formula: C₂₆H₃₆O₇
• Molecular Weight: 460.57
• CAS Registry Number: 100991-83-1
• SMILES: [C@]45(C1C([C@@]2([C@](CC1)([C@H](CC2)C3=COC(C=C3)=O)C)O)CC[C@@]4(C[C@H](CC5)OC(C)=O)O)CO
• InChI: 1S/C26H36O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14,18-21,27,30-31H,5-13,15H2,1-2H3/t18-,19+,20?,21?,23+,24-,25-,26-/m0/s1
• InChIKey: GBSYMBLHPNJBLH-PTGWYJJLSA-N

Properties

• Density: 1.32g/cm³ (Cal.)
• Boiling point: 628.093°C at 760 mmHg (Cal.)
• Flash point: 208.864°C (Cal.)