Cas no 22149-67-3 (Pregn-5-en-20-one,3,8,11,12,14-pentahydroxy-, (3b,11a,12b,14b,17a)- (9CI))

Pregn-5-en-20-one,3,8,11,12,14-pentahydroxy-, (3b,11a,12b,14b,17a)- (9CI) structure
22149-67-3 structure
Product Name:Pregn-5-en-20-one,3,8,11,12,14-pentahydroxy-, (3b,11a,12b,14b,17a)- (9CI)
CAS No:22149-67-3
MF:C21H32O6
MW:380.475187301636
CID:278739
PubChem ID:15560118
Update Time:2025-04-19

Pregn-5-en-20-one,3,8,11,12,14-pentahydroxy-, (3b,11a,12b,14b,17a)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Pregn-5-en-20-one,3,8,11,12,14-pentahydroxy-, (3b,11a,12b,14b,17a)- (9CI)
    • (17R)-3β,8β,11α,12β,14β-Pentahydroxypregna-5-ene-20-one
    • 14b,17a-Pregn-5-en-20-one, 3b,8,11a,12b,14-pentahydroxy- (8CI)
    • 17a-Marsdenin
    • 3b,8b,11a,12b,14b-Pentahydroxy-17a-preg-5-en-20-one
    • Marsdenin
    • (17α)-3β,8,11α,12β,14β-Pentahydroxypregn-5-en-20-one
    • 3,8,11,12,14-Pentahydroxypregn-5-en-20-one #
    • DTXSID901160028
    • Pregn-5-en-20-one, 3,8,11,12,14-pentahydroxy-, (3beta,11alpha,12beta,14beta,17alpha)-
    • 17.alpha.-Marsdenin
    • Pregn-5-en-20-one, 3,8,11,12,14-pentahydroxy-, (3.beta.,11.alpha.,12.beta.,14.beta.,17.alpha.)-
    • 14.beta.,17.alpha.-Pregn-5-en-20-one, 3.beta.,8,11.alpha.,12.beta.,14-pentahydroxy-
    • LJLXEAWGZFDUAP-ZYEUKROFSA-N
    • 22149-67-3
    • Inchi： 1S/C21H32O6/c1-11(22)14-6-9-21(27)19(14,3)17(25)15(24)16-18(2)7-5-13(23)10-12(18)4-8-20(16,21)26/h4,13-17,23-27H,5-10H2,1-3H3/t13-,14-,15-,16+,17+,18-,19-,20-,21+/m0/s1
    • InChI Key： LJLXEAWGZFDUAP-ZYEUKROFSA-N
    • SMILES： O([H])[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=O)[C@@]1(C([H])([H])[H])[C@@]([H])([C@]([H])([C@]1([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C3=C([H])C([H])([H])[C@@]21O[H])O[H])O[H])O[H]

Computed Properties

  • Exact Mass: 380.21996
  • Monoisotopic Mass: 380.21988874g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 27
  • Rotatable Bond Count: 1
  • Complexity: 705
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -0.6
  • Topological Polar Surface Area: 118?2

Experimental Properties

  • PSA: 118.22

Pregn-5-en-20-one,3,8,11,12,14-pentahydroxy-, (3b,11a,12b,14b,17a)- (9CI) Related Literature

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