Cas no 7698-69-3 ((2beta,3beta,5beta,14xi,17xi)-2,3,14-trihydroxycholest-7-en-6-one)

(2beta,3beta,5beta,14xi,17xi)-2,3,14-trihydroxycholest-7-en-6-one structure
7698-69-3 structure
Product Name:(2beta,3beta,5beta,14xi,17xi)-2,3,14-trihydroxycholest-7-en-6-one
CAS No:7698-69-3
MF:C27H44O4
MW:432.635869026184
CID:1782744
PubChem ID:165630
Update Time:2025-04-21

(2beta,3beta,5beta,14xi,17xi)-2,3,14-trihydroxycholest-7-en-6-one Chemical and Physical Properties

Names and Identifiers

    • (2beta,3beta,5beta,14xi,17xi)-2,3,14-trihydroxycholest-7-en-6-one
    • 2-(tert-butyldecasulfanyl)-2-methylpropane
    • 2β,3β,14α-Trihydroxy-5β-cholesta-7-ene-6-one
    • 2,3,14-Trihydroxycholest-7-en-6-one
    • DTXSID70998248
    • 7698-69-3
    • Inchi： 1S/C27H44O4/c1-16(2)7-6-8-17(3)18-10-12-27(31)20-13-22(28)21-14-23(29)24(30)15-25(21,4)19(20)9-11-26(18,27)5/h13,16-19,21,23-24,29-31H,6-12,14-15H2,1-5H3/t17-,18?,19+,21+,23-,24+,25-,26-,27?/m1/s1
    • InChI Key： QPGHAYOKHPQLQO-URBQYPNTSA-N
    • SMILES： OC12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H]1C2=CC([C@@H]2C[C@H]([C@H](C[C@]12C)O)O)=O

Computed Properties

  • Exact Mass: 432.32412
  • Monoisotopic Mass: 432.32395988g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 5
  • Complexity: 744
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.6
  • Topological Polar Surface Area: 77.8?2

Experimental Properties

  • PSA: 77.76

(2beta,3beta,5beta,14xi,17xi)-2,3,14-trihydroxycholest-7-en-6-one Related Literature

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