(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-Hydroxy-10,13-Dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Pentanoic Acid
[CAS# 139026-50-9]

Identification

• Name: (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-Hydroxy-10,13-Dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Pentanoic Acid
• Synonyms: (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-Hydroxy-10,13-Dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoic Acid; (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-Hydroxy-10,13-Dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoic Acid; (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-Hydroxy-10,13-Dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid
• Molecular Formula: C₃₀H₅₀O₉
• Molecular Weight: 554.72
• CAS Registry Number: 139026-50-9
• SMILES: [C@@H]5([C@@H](CCC(=O)O)C)[C@@]3([C@H]([C@@H]2[C@H](C[C@@H]1C[C@@H](CC[C@@]1([C@H]2CC3)C)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@H](O4)CO)O)CC5)C
• InChI: 1S/C30H50O9/c1-15(4-7-23(33)34)18-5-6-19-24-20(9-11-30(18,19)3)29(2)10-8-17(12-16(29)13-21(24)32)38-28-27(37)26(36)25(35)22(14-31)39-28/h15-22,24-28,31-32,35-37H,4-14H2,1-3H3,(H,33,34)/t15-,16+,17-,18-,19+,20+,21+,22-,24+,25-,26+,27-,28-,29+,30-/m1/s1
• InChIKey: QRLIJDGVRXVHQD-CYIRBYAUSA-N

Properties

• Density: 1.301g/cm³ (Cal.)
• Boiling point: 728.069°C at 760 mmHg (Cal.)
• Flash point: 231.44°C (Cal.)