(3beta,5beta,7alpha,12alpha)-7,12-Dihydroxy-3-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-Cholan-24-oic acid
[CAS# 142974-51-4]

Identification

• Name: (3beta,5beta,7alpha,12alpha)-7,12-Dihydroxy-3-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-Cholan-24-oic acid
• Synonyms: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-10,13-Dimethyl-3-[[(4R)-1-Oxo-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentyl]Amino]-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-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-10,13-Dimethyl-3-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoyl]Amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Valeric Acid; Cholan-24-Oic Acid, 7,12-Dihydroxy-3-(((3Alpha,5Beta,7Alpha,12Alpha)-3,7,12-Trihydroxy-24-Oxocholan-24-Yl)Amino)-, (3Beta,5Beta,7Alpha,12Alpha)-
• Molecular Formula: C₄₈H₇₉NO₈
• Molecular Weight: 798.15
• CAS Registry Number: 142974-51-4
• SMILES: [C@@H]1(CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C)[C@@H](CCC(=O)N[C@H]8CC[C@@]7([C@H]6C[C@@H]([C@@]5([C@H](CC[C@H]5[C@@H]6[C@@H](C[C@@H]7C8)O)[C@@H](CCC(=O)O)C)C)O)C)C
• InChI: 1S/C48H79NO8/c1-25(31-9-11-34-44-36(24-40(54)47(31,34)5)46(4)18-16-30(50)20-28(46)22-38(44)52)7-13-41(55)49-29-15-17-45(3)27(19-29)21-37(51)43-33-12-10-32(26(2)8-14-42(56)57)48(33,6)39(53)23-35(43)45/h25-40,43-44,50-54H,7-24H2,1-6H3,(H,49,55)(H,56,57)/t25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,43+,44+,45+,46+,47-,48-/m1/s1
• InChIKey: GCJPHGQNZBNLBM-LBAUJTLSSA-N

Properties

• Density: 1.22g/cm³ (Cal.)
• Boiling point: 918.5°C at 760 mmHg (Cal.)
• Flash point: 509.291°C (Cal.)