(10alpha,23E)-2-(beta-D-Glucopyranosyloxy)-16alpha,20,25-Trihydroxy-9beta-Methyl-19-Norlanosta-1,5,23-Triene-3,11,22-Trione
[CAS# 29803-94-9]

Identification

• Name: (10alpha,23E)-2-(beta-D-Glucopyranosyloxy)-16alpha,20,25-Trihydroxy-9beta-Methyl-19-Norlanosta-1,5,23-Triene-3,11,22-Trione
• Synonyms: (8S,9R,10R,13R,14S,16R,17R)-17-[(E,1R)-1,5-Dihydroxy-1,5-Dimethyl-2-Oxo-Hex-3-Enyl]-16-Hydroxy-4,4,9,13,14-Pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-8,10,12,15,16,17-Hexahydro-7H-Cyclopenta[A]Phenanthrene-3,11-Dione; (8S,9R,10R,13R,14S,16R,17R)-17-[(E,1R)-1,5-Dihydroxy-1,5-Dimethyl-2-Oxohex-3-Enyl]-16-Hydroxy-4,4,9,13,14-Pentamethyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-8,10,12,15,16,17-Hexahydro-7H-Cyclopenta[A]Phenanthrene-3,11-Dione; (8S,9R,10R,13R,14S,16R,17R)-17-[(E,1R)-1,5-Dihydroxy-2-Keto-1,5-Dimethyl-Hex-3-Enyl]-16-Hydroxy-4,4,9,13,14-Pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-8,10,12,15,16,17-Hexahydro-7H-Cyclopenta[A]Phenanthrene-3,11-Quinone
• Molecular Formula: C₃₆H₅₂O₁₂
• Molecular Weight: 676.80
• CAS Registry Number: 29803-94-9
• SMILES: [C@@]12([C@@]([C@@H]([C@](C(/C=C/C(O)(C)C)=O)(O)C)[C@@H](C1)O)(CC([C@@]3([C@H]2CC=C4C(C(=O)C(=C[C@@H]34)O[C@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)O)(C)C)C)=O)C)C
• InChI: 1S/C36H52O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10,14-16H2,1-8H3/b12-11+/t18-,19-,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1
• InChIKey: LIIOJBIJVPGVGO-JZZAZZIQSA-N

Properties

• Density: 1.375g/cm³ (Cal.)
• Boiling point: 868.253°C at 760 mmHg (Cal.)
• Flash point: 267.554°C (Cal.)