Cas no 2273-95-2 (Glycine, N-[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]-)

Glycine, N-[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]- structure
2273-95-2 structure
Product Name:Glycine, N-[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]-
CAS No:2273-95-2
MF:C26H43NO5
MW:449.623328447342
CID:277359
Update Time:2024-01-27

Glycine, N-[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]- Chemical and Physical Properties

Names and Identifiers

    • Glycine, N-[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]-
    • N-[(3α,5β,7β,8ξ,9ξ,14ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine
    • Glycine, N-((3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl)-
    • N-[(3alpha,5beta,7beta,8xi,9xi,14xi)-3,7-dihydroxy-24-oxocho...
    • Inchi： 1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
    • InChI Key： GHCZAUBVMUEKKP-XROMFQGDSA-N
    • SMILES： [C@@]12([H])CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])C[C@H](O)[C@@]21[H]

Computed Properties

  • Exact Mass: 449.31429
  • Monoisotopic Mass: 449.314
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 6
  • Complexity: 727
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 3
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 107A^2

Experimental Properties

  • Melting Point: 232-235°C
  • Refractive Index: 1.546
  • PSA: 106.86
  • LogP: 3.98500

Glycine, N-[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]- Related Literature

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