3beta,12beta,14-Trihydroxy-5beta-Card-20(22)-Enolide, Monodigitoxoside
[CAS# 28553-21-1]

Identification

• Name: 3beta,12beta,14-Trihydroxy-5beta-Card-20(22)-Enolide, Monodigitoxoside
• Synonyms: 4-[3-(4,5-Dihydroxy-6-Methyl-Tetrahydropyran-2-Yl)Oxy-12,14-Dihydroxy-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-[3-[(4,5-Dihydroxy-6-Methyl-2-Tetrahydropyranyl)Oxy]-12,14-Dihydroxy-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-[3-(4,5-Dihydroxy-6-Methyl-Oxan-2-Yl)Oxy-12,14-Dihydroxy-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: C₂₉H₄₄O₈
• Molecular Weight: 520.66
• CAS Registry Number: 28553-21-1
• EINECS: 249-080-0
• SMILES: CC45C(O)(C1C(C3(C(CC1)CC(OC2OC(C(O)C(O)C2)C)CC3)C)CC4O)CCC5C6=CC(OC6)=O
• InChI: 1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3
• InChIKey: JFSXBMIFXZFKHD-UHFFFAOYSA-N

Properties

• Density: 1.319g/cm³ (Cal.)
• Boiling point: 708.34°C at 760 mmHg (Cal.)
• Flash point: 230.511°C (Cal.)