(2S,3S,4S,5R,6S)-6-[[(10R,13S)-10,13-Dimethyl-17-Oxo-1,2,7,8,9,11,12,14,15,16-Decahydrocyclopenta[a]Phenanthren-3-Yl]Oxy]-3,4,5-Trihydroxy-Oxane-2-Carboxylic Acid
[CAS# 7649-05-0]

Identification

• Name: (2S,3S,4S,5R,6S)-6-[[(10R,13S)-10,13-Dimethyl-17-Oxo-1,2,7,8,9,11,12,14,15,16-Decahydrocyclopenta[a]Phenanthren-3-Yl]Oxy]-3,4,5-Trihydroxy-Oxane-2-Carboxylic Acid
• Synonyms: (2S,3S,4S,5R,6S)-6-[[(10R,13S)-10,13-Dimethyl-17-Oxo-1,2,7,8,9,11,12,14,15,16-Decahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6S)-6-[[(10R,13S)-10,13-Dimethyl-17-Oxo-1,2,7,8,9,11,12,14,15,16-Decahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[[(10R,13S)-17-Keto-10,13-Dimethyl-1,2,7,8,9,11,12,14,15,16-Decahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₂₅H₃₄O₈
• Molecular Weight: 462.54
• CAS Registry Number: 7649-05-0
• SMILES: [C@]35(C2C(C1[C@@](C(=O)CC1)(CC2)C)CC=C3C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)CC5)C
• InChI: 1S/C25H34O8/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/h3,11,14-16,18-21,23,27-29H,4-10H2,1-2H3,(H,30,31)/t14?,15?,16?,18-,19-,20+,21-,23+,24-,25-/m0/s1
• InChIKey: JXLRWYMABLHQLZ-WWERWHJVSA-N

Properties

• Density: 1.395g/cm³ (Cal.)
• Boiling point: 713.14°C at 760 mmHg (Cal.)
• Flash point: 242.653°C (Cal.)