Cas no 68753-51-5 (2-oxo-2-[[(3R,7S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid)

2-oxo-2-[[(3R,7S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid structure
68753-51-5 structure
Product Name:2-oxo-2-[[(3R,7S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid
CAS No:68753-51-5
MF:C26H43NO6
MW:465.622728586197
CID:971955
PubChem ID:44263376
Update Time:2025-04-19

2-oxo-2-[[(3R,7S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid Chemical and Physical Properties

Names and Identifiers

    • 2-oxo-2-[[(3R,7S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid
    • 3a,7b,12a-trihydroxy-oxocholanyl-Glycine
    • glycine, N-(1,3,3-trihydroxy-2-oxocholan-1-yl)-
    • LogP
    • N-(1,3,3-Trihydroxy-2-oxocholan-1-yl)glycine
    • N-CHOLYLGLYCINE
    • CHEBI:170867
    • LMST05030007
    • N-[(3alpha,5beta,7beta,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]glycine
    • 2-[[(4R)-4-[(3R,5S,7S,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]acetic acid
    • 68753-51-5
    • 3a,7b,12a-Trihydroxyoxocholanyl-Glycine
    • '((R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine'
    • 3alpha,7beta,12alpha-Trihydroxyoxocholanyl-Glycine
    • DTXSID00611650
    • N-[(3I+/-,5I(2),7I(2),12I+/-)-3,7,12-Trihydroxy-24-oxocholan-24-yl]glycine
    • Inchi： 1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20+,21+,24+,25+,26-/m1/s1
    • InChI Key： RFDAIACWWDREDC-IFZPJRIXSA-N
    • SMILES： O[C@H]1C[C@@H]2[C@@]3(C)CC[C@H](C[C@H]3C[C@@H]([C@H]2[C@@H]2CC[C@H]([C@H](C)CCC(NCC(=O)O)=O)[C@]21C)O)O

Computed Properties

  • Exact Mass: 465.30919
  • Monoisotopic Mass: 465.30903809g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 33
  • Rotatable Bond Count: 6
  • Complexity: 759
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 11
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.9
  • Topological Polar Surface Area: 127?2

Experimental Properties

  • PSA: 127.09

2-oxo-2-[[(3R,7S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]acetic acid Related Literature

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

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