Digitalin
[CAS# 752-61-4]

Identification

• Name: Digitalin
• Synonyms: 4-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-Dihydroxy-3-[(2R,3R,4R,5S,6R)-3-Hydroxy-4-Methoxy-6-Methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]-5H-Furan-2-One; 4-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-Dihydroxy-3-[[(2R,3R,4R,5S,6R)-3-Hydroxy-4-Methoxy-6-Methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]-5H-Furan-2-One; 4-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-Dihydroxy-3-[(2R,3R,4R,5S,6R)-3-Hydroxy-4-Methoxy-6-Methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]-5H-Furan-2-One
• Molecular Formula: C₃₆H₅₆O₁₄
• Molecular Weight: 712.83
• CAS Registry Number: 752-61-4
• EINECS: 212-036-6
• SMILES: [C@]26([C@@]([C@@H](C1=CC(=O)OC1)[C@H](C2)O)(CC[C@@H]7[C@]5(CC[C@H](O[C@H]3[C@@H]([C@@H](OC)[C@H]([C@H](O3)C)O[C@H]4[C@@H]([C@@H](O)[C@@H]([C@H](O4)CO)O)O)O)C[C@H]5CC[C@@H]67)C)C)O
• InChI: 1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1
• InChIKey: CKNOLMVLQUPVMU-YMMLYESFSA-N

Properties

• Density: 1.422g/cm³ (Cal.)
• Boiling point: 889.435°C at 760 mmHg (Cal.)
• Flash point: 273.635°C (Cal.)