Cas no 26152-93-2 ((22R)-2β,3β,14,22,25-Pentahydroxy-5β-cholestane-6-one)

(22R)-2β,3β,14,22,25-Pentahydroxy-5β-cholestane-6-one structure
26152-93-2 structure
Product Name:(22R)-2β,3β,14,22,25-Pentahydroxy-5β-cholestane-6-one
CAS No:26152-93-2
MF:C27H46O6
MW:466.650549411774
CID:259620
Update Time:2024-02-29

(22R)-2β,3β,14,22,25-Pentahydroxy-5β-cholestane-6-one Chemical and Physical Properties

Names and Identifiers

    • Cholestan-6-one,2,3,14,22,25-pentahydroxy-, (2b,3b,5b,22R)- (9CI)
    • (22R)-2β,3β,14,22,25-Pentahydroxy-5β-cholestane-6-one
    • 5b-Cholestan-6-one, 2b,3b,14,22,25-pentahydroxy-, (20S,22R)- (8CI)
    • Cheilanthone A
    • CID 101297731
    • (22R)-2β,3β,14,22,25-Pentahydroxy-5β-cholestan-6-one
    • Cholestan-6-one, 2,3,14,22,25-pentahydroxy-, (2β,3β,5β,22R)- (9CI)
    • Inchi: 1S/C27H46O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h15-20,22-23,28,30-33H,6-14H2,1-5H3/t15-,16+,17-,18+,19-,20+,22+,23-,25+,26+,27+/m0/s1
    • InChI Key: MSFNGOWODGGQNW-YZENLCTGSA-N
    • SMILES: O[C@@]12CC[C@H]([C@H](C)[C@@H](CCC(C)(C)O)O)[C@@]1(C)CC[C@@H]1[C@@]3(C)C[C@@H]([C@@H](C[C@H]3C(C[C@@H]21)=O)O)O

Computed Properties

  • Exact Mass: 466.329
  • Monoisotopic Mass: 466.329
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 33
  • Rotatable Bond Count: 5
  • Complexity: 768
  • 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
  • Topological Polar Surface Area: 118

Experimental Properties

  • Density: 1?+-.0.06 g/cm3(Predicted)
  • Melting Point: 235-238 °C
  • Boiling Point: 612.4±55.0 °C(Predicted)
  • pka: 14.32±0.70(Predicted)
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