2-[[(8S,9S,10S,13R,14S,17R)-1,3,3-trihydroxy-10,13-dimethyl-17-[(1R)-1-methylbutyl]-2-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]acetic acid
[CAS# 68753-51-5]

Identification

• Name: 2-[[(8S,9S,10S,13R,14S,17R)-1,3,3-trihydroxy-10,13-dimethyl-17-[(1R)-1-methylbutyl]-2-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]amino]acetic acid
• Synonyms: 3a,7b,12a-Trihydroxyoxocholanyl-Glycine
• Molecular Formula: C₂₆H₄₃NO₆
• Molecular Weight: 465.62
• CAS Registry Number: 68753-51-5
• SMILES: OC(=O)CNC4(O)C(=O)[C@](O)(O)CC3CC[C@@H]2[C@H](CC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCC)[C@]34C
• InChI: 1S/C26H43NO6/c1-5-6-15(2)18-9-10-19-17-8-7-16-13-25(31,32)22(30)26(33,27-14-21(28)29)24(16,4)20(17)11-12-23(18,19)3/h15-20,27,31-33H,5-14H2,1-4H3,(H,28,29)/t15-,16?,17+,18-,19+,20+,23-,24+,26?/m1/s1
• InChIKey: OSYRAPWKAYLFAD-FZSSSUSCSA-N

Properties

• Density: 1.241g/cm³ (Cal.)
• Boiling point: 640.287°C at 760 mmHg (Cal.)
• Flash point: 341.034°C (Cal.)