Cas no 1351996-69-4 (Taurocholic Acid-d8 Sodium Salt)

Taurocholic Acid-d8 Sodium Salt structure
1351996-69-4 structure
Product Name:Taurocholic Acid-d8 Sodium Salt
CAS No:1351996-69-4
MF:C26H45NNaO7S
MW:546.742071866989
CID:4553295
PubChem ID:129010164
Update Time:2024-11-06

Taurocholic Acid-d8 Sodium Salt Chemical and Physical Properties

Names and Identifiers

    • Taurocholic Acid-d8 Sodium Salt
    • JAJWGJBVLPIOOH-NOBNTUEXSA-M
    • [2H8]-Taurocholic Acid Sodium Salt
    • 1351996-69-4
    • Inchi： 1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1/i8D2,10D2,11D2,12D2;
    • InChI Key： LHLYEKPSOJJBMK-NOBNTUEXSA-N
    • SMILES： S(C([2H])([2H])C([2H])([2H])N([H])C(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])[C@@]([H])(C([H])([H])[C@]4([H])C([2H])([2H])[C@@]([H])(C([2H])([2H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]([H])([C@@]21C([H])([H])[H])O[H])O[H])O[H])=O)(=O)(=O)O[H].[Na] |^1:80|

Computed Properties

  • Exact Mass: 545.32383217g/mol
  • Monoisotopic Mass: 545.32383217g/mol
  • Isotope Atom Count: 8
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 36
  • Rotatable Bond Count: 7
  • Complexity: 897
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 11
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 155?2

Taurocholic Acid-d8 Sodium Salt Pricemore >>

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