(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-Hydroxy-5-Oxopentan-2-Yl]-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-3-Yl]Oxy]Oxane-2-Carboxylic Acid
[CAS# 75239-91-7]

Identification

• Name: (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-Hydroxy-5-Oxopentan-2-Yl]-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-3-Yl]Oxy]Oxane-2-Carboxylic Acid
• Synonyms: (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(1R)-4-Hydroxy-1-Methyl-4-Oxo-Butyl]-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(1R)-4-Hydroxy-1-Methyl-4-Oxobutyl]-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(1R)-4-Hydroxy-4-Keto-1-Methyl-Butyl]-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₃₀H₄₈O₉
• Molecular Weight: 552.70
• CAS Registry Number: 75239-91-7
• SMILES: [C@@H]12CC[C@H]([C@H](C)CCC(O)=O)[C@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@H](O)[C@H]([C@@H]([C@H](O5)C(O)=O)O)O)C)C
• InChI: 1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17+,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
• InChIKey: GIQXKAXWRLHLDD-VOJQCDQYSA-N

Properties

• Density: 1.299g/cm³ (Cal.)
• Boiling point: 726.552°C at 760 mmHg (Cal.)
• Flash point: 231.646°C (Cal.)