Cas no 28606-61-3 (Secodaphniphylline)

Secodaphniphylline structure
Secodaphniphylline structure
Product Name:Secodaphniphylline
CAS No:28606-61-3
MF:C30H47NO3
MW:469.71g/molg/mol
CID:1435529
Update Time:2024-03-04

Secodaphniphylline Chemical and Physical Properties

Names and Identifiers

    • 1-Propanone,1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]oct-4-yl]-3-[(3aR,4R,5aS,6R,9S,9aS,9bR,10S)-decahydro-9-methyl-6-(1-methylethyl)-3a,4,9-[1]propanyl[3]ylidene-3aH-cyclopenta[c]quinolin-9a(5aH)-yl]-
    • 12,16-Cyclo-1,12-secodaphnan-23-one,23-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]oct-4-yl)-, [23(1R,4R,5S)]-
    • Secodaphniphylline (8CI)
    • (-)-Secodaphniphylline
    • 1-Propanone,1-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]oct-4-yl)-3-[decahydro-9-methyl-6-(1-methylethyl)-3a,4,9-[1]propanyl[3]ylidene-3aH-cyclopenta[c]quinolin-9a(5aH)-yl]-,[3aR-[3aa,4a,5ab,6b,9a,9ab(1R*,4R*,5S*),9ba,10S*]]-
    • 1-Propanone,1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]oct-4-yl]-3-[(3aR,4R,5aS,6R,9S,9aS,9bR,10S)-decahydro-9-methyl-
    • 1-Propanone,1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]oct-4-yl]-3-[(3aR,4R,5aS,6R,9S,9aS,9bR,10S)-decahydro-9-methyl-6-(1-methylethyl)-3a,4,9-[1]propanyl[3]ylidene-3aH-cyclopenta[c]quinolin-9a
    • 23-[[(1R,4R,5S)-1,4-Dimethyl-2,8-dioxabicyclo[3.2.1]octan]-4-yl]-12,16-cyclo-1,12-secodaphnan-23-one
    • Secodaphniphylline
    • Inchi： 1S/C30H47NO3/c1-18(2)19-8-13-27(4)20-9-15-29-12-6-7-21(29)30(27,24(19)31-25(20)29)16-10-22(32)26(3)17-33-28(5)14-11-23(26)34-28/h18-21,23-25,31H,6-17H2,1-5H3/t19-,20-,21-,23+,24?,25?,26+,27+,28-,29-,30+/m1/s1
    • InChI Key： LYCPGVYCDLJBAA-GACJWEHQSA-N
    • SMILES： O=C([C@]1(C([H])([H])[H])C([H])([H])O[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O2)C([H])([H])C([H])([H])[C@]12C3([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])C([H])([H])C([H])([H])[C@@]24[H])C1([H])N3[H]

Computed Properties

  • Exact Mass: 469.356
  • Monoisotopic Mass: 469.356
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 34
  • Rotatable Bond Count: 5
  • Complexity: 904
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 47.6A^2
  • XLogP3: 6.037

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