3 alpha-Methyldigitoxigenin Glucoside
[CAS# 62190-59-4]

Identification

• Name: 3 alpha-Methyldigitoxigenin Glucoside
• Synonyms: 4-[(3R,5R,8R,9S,10S,13R,17R)-14-Hydroxy-3,10,13-Trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-2,4,5,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-5H-Furan-2-One; 4-[(3R,5R,8R,9S,10S,13R,17R)-14-Hydroxy-3,10,13-Trimethyl-3-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2,4,5,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-5H-Furan-2-One; 4-[(3R,5R,8R,9S,10S,13R,17R)-14-Hydroxy-3,10,13-Trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-2,4,5,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-5H-Furan-2-One
• Molecular Formula: C₃₀H₄₆O₉
• Molecular Weight: 550.69
• CAS Registry Number: 62190-59-4
• SMILES: [C@H]14[C@@H]([C@@]3([C@H](CC1)C[C@](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)(CC3)C)C)CC[C@]5(C4(O)CC[C@@H]5C6=CC(OC6)=O)C
• InChI: 1S/C30H46O9/c1-27(39-26-25(35)24(34)23(33)21(14-31)38-26)10-11-28(2)17(13-27)4-5-20-19(28)6-8-29(3)18(7-9-30(20,29)36)16-12-22(32)37-15-16/h12,17-21,23-26,31,33-36H,4-11,13-15H2,1-3H3/t17-,18-,19+,20-,21-,23-,24+,25-,26+,27-,28+,29-,30?/m1/s1
• InChIKey: YDBFAIQQBCTMDK-IDJHTCDZSA-N

Properties

• Density: 1.35g/cm³ (Cal.)
• Boiling point: 732.017°C at 760 mmHg (Cal.)
• Flash point: 235.595°C (Cal.)