Cas no 26503-54-8 (Delnudine)

Delnudine structure
Delnudine structure
Product Name:Delnudine
CAS No:26503-54-8
MF:C20H25NO3
MW:327.424g/molg/mol
CID:256108
Update Time:2024-03-04

Delnudine Chemical and Physical Properties

Names and Identifiers

    • 1H,4H,7H-6a,10-Ethano-5,7,10b-methenodibenz[cd,f]indol-8(9H)-one,octahydro-2,5a-dihydroxy-3a-methyl-12-methylene-,(2S,3aS,5R,5aS,6aR,7R,10R,10aR,10bS,10cS,11R)- (9CI)
    • 13-Oxodelnudane-2α,6β-diol
    • 1H,4H,7H-6a,10-Ethano-5,7,10b-methenodibenz[cd,f]indol-8(9H)-one,octahydro-2,5a-dihydroxy-3a-methyl-12-methylene-,(2S,3aS,5R,
    • [2S-(2a,3ab,5a,5ab,6ab,7a,10b,10ab,10ba,10cb,11S*)]-Octahydro-2,5a-dihydroxy-3a-methyl-12-methylene-1H,4H,7H-6a,10-ethano-5,7,10b-methenodibenz[cd,f]indol-8(9H)-one
    • 1H,4H,7H-6a,10-Ethano-5,7,10b-methenodibenz[cd,f]indol-8(9H)-one,octahydro-2,5a-dihydroxy-3a-methyl-12-methylene-, [2S-(2a,3ab,5a,5ab,6ab,7a,10b,10ab,10ba,10cb,11S*)]-
    • Delnudine(8CI)
    • Delnudine
    • CID 101306721
    • Delnudin
    • 1H,4H,7H-6a,10-Ethano-5,7,10b-methenodibenz[cd,f]indol-8(9H)-one, octahydro-2,5a-dihydroxy-3a-methyl-12-methylene-, (2S,3aS,5R,5aS,6aR,7R,10R,10aR,10bS,10cS,11R)- (9CI)
    • Inchi： 1S/C20H25NO3/c1-9-4-18-7-20(24)16-17(2)5-10(22)6-19(16)14(18)11(9)3-12(23)13(18)15(19)21(20)8-17/h10-11,13-16,22,24H,1,3-8H2,2H3/t10-,11+,13+,14+,15+,16+,17+,18-,19-,20+/m0/s1
    • InChI Key： WOTTUVWPEYDWKI-SJRZISHPSA-N
    • SMILES： O([H])[C@@]12C([H])([H])[C@@]34C([H])([H])C(=C([H])[H])[C@@]5([H])C([H])([H])C([C@]3([H])[C@]3([H])[C@]6(C([H])([H])[C@]([H])(C([H])([H])[C@](C([H])([H])[H])(C([H])([H])N31)[C@]62[H])O[H])[C@@]45[H])=O

Computed Properties

  • Exact Mass: 327.183
  • Monoisotopic Mass: 327.183
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 24
  • Rotatable Bond Count: 0
  • Complexity: 764
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 60.8
  • XLogP3: 0.452

Experimental Properties

  • Density: 1.45±0.1 g/cm3(Predicted)
  • Melting Point: 235-237 °C
  • Boiling Point: 517.7±50.0 °C(Predicted)
  • pka: 13.46±0.60(Predicted)

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