5-[(3S,10R,12R,13S,14S,17R)-12,14-Dihydroxy-10,13-Dimethyl-3-[(2S,5S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxy-1,2,3,6,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[a]Phenanthren-17-Yl]Pyran-2-One
[CAS# 21256-71-3]

Identification

• Name: 5-[(3S,10R,12R,13S,14S,17R)-12,14-Dihydroxy-10,13-Dimethyl-3-[(2S,5S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxy-1,2,3,6,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[a]Phenanthren-17-Yl]Pyran-2-One
• Synonyms: 5-[(3S,10R,12R,13S,14S,17R)-12,14-Dihydroxy-10,13-Dimethyl-3-[(2S,5S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-1,2,3,6,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Pyran-2-One; 5-[(3S,10R,12R,13S,14S,17R)-12,14-Dihydroxy-10,13-Dimethyl-3-[[(2S,5S)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-1,2,3,6,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]-2-Pyranone; 5-[(3S,10R,12R,13S,14S,17R)-12,14-Dihydroxy-10,13-Dimethyl-3-[(2S,5S)-3,4,5-Trihydroxy-6-Methyl-Oxan-2-Yl]Oxy-1,2,3,6,7,8,9,11,12,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Pyran-2-One
• Molecular Formula: C₃₀H₄₂O₉
• Molecular Weight: 546.66
• CAS Registry Number: 21256-71-3
• SMILES: [C@]45([C@@](O)(C3C([C@@]2(C(=C[C@@H](O[C@H]1OC([C@@H](O)C(O)C1O)C)CC2)CC3)C)C[C@H]4O)CC[C@@H]5C6=COC(=O)C=C6)C
• InChI: 1S/C30H42O9/c1-15-24(33)25(34)26(35)27(38-15)39-18-8-10-28(2)17(12-18)5-6-20-21(28)13-22(31)29(3)19(9-11-30(20,29)36)16-4-7-23(32)37-14-16/h4,7,12,14-15,18-22,24-27,31,33-36H,5-6,8-11,13H2,1-3H3/t15?,18-,19+,20?,21?,22+,24+,25?,26?,27+,28-,29-,30-/m0/s1
• InChIKey: ZBAPFMPUNXTWQQ-ZSBSFZBSSA-N

Properties

• Density: 1.385g/cm³ (Cal.)
• Boiling point: 752.077°C at 760 mmHg (Cal.)
• Flash point: 244.466°C (Cal.)