5-[(3S,5R,10S,12R,13S,14S,17R)-3,12,14-Trihydroxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[a]Phenanthren-17-Yl]Pyran-2-One
[CAS# 3714-45-2]

Identification

• Name: 5-[(3S,5R,10S,12R,13S,14S,17R)-3,12,14-Trihydroxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[a]Phenanthren-17-Yl]Pyran-2-One
• Synonyms: 5-[(3S,5R,10S,12R,13S,14S,17R)-3,12,14-Trihydroxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]-2-Pyranone; 12-Beta-Hydroxybufalin [German]; 3-Beta,12-Beta,14-Trihydroxy-5-Beta-Bufa-20,22-Dienolide
• Molecular Formula: C₂₄H₃₄O₅
• Molecular Weight: 402.53
• CAS Registry Number: 3714-45-2
• SMILES: [C@]13([C@@]([C@H](CC1)C2=COC(C=C2)=O)([C@@H](CC4C3CC[C@H]5[C@@]4(CC[C@@H](C5)O)C)O)C)O
• InChI: 1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-19(22)12-20(26)23(2)17(8-10-24(18,23)28)14-3-6-21(27)29-13-14/h3,6,13,15-20,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18?,19?,20-,22+,23+,24+/m1/s1
• InChIKey: MDAMKPSXKUKLHO-WYEWHCNHSA-N

Properties

• Density: 1.29g/cm³ (Cal.)
• Boiling point: 595.762°C at 760 mmHg (Cal.)
• Flash point: 203.433°C (Cal.)