(3beta,8xi,9xi,11alpha,12beta,14beta)-11-Acetoxy-3-{[6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxy-20-oxopregnan-12-yl (2E)-3-phenylacrylate
[CAS# 11051-90-4]

Identification

• Name: (3beta,8xi,9xi,11alpha,12beta,14beta)-11-Acetoxy-3-{[6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxy-20-oxopregnan-12-yl (2E)-3-phenylacrylate
• Synonyms: Condurango glycoside A
• Molecular Formula: C₅₃H₇₈O₁₇
• Molecular Weight: 987.18
• CAS Registry Number: 11051-90-4
• SMILES: O=C(C)[C@H]1CC[C@@]8(O)[C@]1(C)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H](OC(=O)C)C7C8CCC6[C@]7(C)CC[C@H](O[C@@H]5O[C@H](C)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@@H](OC)[C@H]3O)C)[C@@H](OC)C4)C)[C@@H](OC)C5)C6
• InChI: 1S/C53H78O17/c1-27(54)35-21-23-53(59)36-18-17-33-24-34(20-22-51(33,6)42(36)47(66-31(5)55)49(52(35,53)7)68-39(56)19-16-32-14-12-11-13-15-32)67-40-25-37(60-8)45(29(3)63-40)69-41-26-38(61-9)46(30(4)64-41)70-50-44(58)48(62-10)43(57)28(2)65-50/h11-16,19,28-30,33-38,40-50,57-59H,17-18,20-26H2,1-10H3/b19-16+/t28-,29-,30-,33?,34+,35-,36?,37+,38+,40+,41+,42?,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,53+/m1/s1
• InChIKey: ZKWQLHAAXWFVPF-GAAJSAFMSA-N

Properties

• Density: 1.28g/cm³ (Cal.)
• Boiling point: 954.049°C at 760 mmHg (Cal.)
• Flash point: 262.379°C (Cal.)
• Refractive index: 1.572 (Cal.)