Cas no 63266-88-6 (3,6,7,12-Tetrahydroxycholanoic acid)

3,6,7,12-Tetrahydroxycholanoic acid structure
63266-88-6 structure
Product Name:3,6,7,12-Tetrahydroxycholanoic acid
CAS No:63266-88-6
MF:C24H40O6
MW:424.570808410645
MDL:MFCD26793514
CID:830386
PubChem ID:194157
Update Time:2025-04-19

3,6,7,12-Tetrahydroxycholanoic acid Chemical and Physical Properties

Names and Identifiers

    • 3,6,7,12-Tetrahydroxy-cholanic acid
    • (4R)-4-[(8R,9S,10R,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
    • 3,6,7,12-tetrahydroxycholan-24-oic acid
    • 3,6,7,12-Tetrahydroxycholanoic acid
    • 3Α,6Α,7Α,12Α-TETRAHYDROXY-5Β-CHOLANOIC ACID
    • Cholan-24-oic acid, 3,6,7,12-tetrahydroxy-
    • SCHEMBL1492110
    • 3,6,7,12-Tetrahydroxy-cholanicacid
    • 3,6,7,12-THCA
    • 3Alpha,6Alpha,7Alpha,12Alpha-TETRAHYDROXY-5Beta-CHOLANOIC ACID
    • DTXSID00979323
    • AKOS016011680
    • 3 alpha, 6 beta, 7 beta, 12 alpha-tetrahydroxy-5 alpha-cholanoic acid
    • 3alpha,6beta,7beta,12alpha-Tetrahydroxy-5alpha-cholanoic acid
    • 63266-88-6
    • MDL: MFCD26793514
    • Inchi: 1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13?,14-,15+,16+,17?,18?,20+,21?,22?,23-,24-/m1/s1
    • InChI Key: COCMFMBNEAMQMA-OPIZJWLHSA-N
    • SMILES: OC1C[C@@H]2[C@@]3(C)CCC(CC3C(C([C@H]2[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@]21C)O)O)O

Computed Properties

  • Exact Mass: 424.2826
  • Monoisotopic Mass: 424.282
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 30
  • Rotatable Bond Count: 4
  • Complexity: 668
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 5
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 118A^2
  • XLogP3: 2.6

Experimental Properties

  • Density: 1.242
  • Boiling Point: 602.5°C at 760 mmHg
  • Flash Point: 332.2°C
  • Refractive Index: 1.574
  • PSA: 118.22

3,6,7,12-Tetrahydroxycholanoic acid Pricemore >>

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