(2S,3S,4S,5R,6R)-6-[[(3R,5R,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-Oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-Tetradecahydrocyclopenta[a]Phenanthren-3-Yl]Oxy]-3,4,5-Trihydroxyoxane-2-Carboxylic Acid
[CAS# 3602-09-3]

Identification

• Name: (2S,3S,4S,5R,6R)-6-[[(3R,5R,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-Oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-Tetradecahydrocyclopenta[a]Phenanthren-3-Yl]Oxy]-3,4,5-Trihydroxyoxane-2-Carboxylic Acid
• Synonyms: (2S,3S,4S,5R,6R)-6-[[(3R,5R,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-Oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6R)-6-[[(3R,5R,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-Oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(3R,5R,8R,9S,10S,13S,14S)-17-Keto-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₂₅H₃₈O₈
• Molecular Weight: 466.57
• CAS Registry Number: 3602-09-3
• SMILES: [C@H]14[C@@H]([C@@]3([C@H](CC1)C[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)CC3)C)CC[C@]5([C@H]4CCC5=O)C
• InChI: 1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1
• InChIKey: VFUIRAVTUVCQTF-SDHZCXLISA-N

Properties

• Density: 1.346g/cm³ (Cal.)
• Boiling point: 656.067°C at 760 mmHg (Cal.)
• Flash point: 219.53°C (Cal.)