(2S,3S,4S,5R,6R)-6-[[(8R,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[a]Phenanthren-17-Yl]Oxy]-3,4,5-Trihydroxyoxane-2-Carboxylic Acid
[CAS# 1180-25-2]

Identification

• Name: (2S,3S,4S,5R,6R)-6-[[(8R,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[a]Phenanthren-17-Yl]Oxy]-3,4,5-Trihydroxyoxane-2-Carboxylic Acid
• Synonyms: (2S,3S,4S,5R,6R)-6-[[(8R,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Oxy]-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6R)-6-[[(8R,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Oxy]-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(8R,9S,10R,13S,14S,17S)-3-Keto-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Oxy]Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₂₅H₃₆O₈
• Molecular Weight: 464.55
• CAS Registry Number: 1180-25-2
• SMILES: [C@H]35[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)CC[C@@]3([C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)CC5)C
• InChI: 1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
• InChIKey: NIKZPECGCSUSBV-HMAFJQTKSA-N

Properties

• Density: 1.37g/cm³ (Cal.)
• Boiling point: 676.963°C at 760 mmHg (Cal.)
• Flash point: 228.295°C (Cal.)