Cas no 162413-54-9 (Okaramine D)

Okaramine D structure
Okaramine D structure
Product Name:Okaramine D
CAS No:162413-54-9
MF:C33H34N4O6
MW:582.647512617641
CID:219906
PubChem ID:101678965
Update Time:2024-03-01

Okaramine D Chemical and Physical Properties

Names and Identifiers

    • 5H-Azeto[1,2-a]indolo[3''',2''':4'',5'']azocino[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-10,20(6H,10aH)-dione,11,11a,17,18-tetrahydro-10a,11a-dihydroxy-18-(hydroxymethyl)-11-methoxy-6,6,17,17-tetramethyl-,(10aS,11S,11aR,18R,18aS)- (9CI)
    • 5H-Azeto[1,2-a]indolo[3''',2''':4'',5'']azocino[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-10,20(6H,10aH)-dione,11
    • 5H-Azeto[1,2-a]indolo[3''',2''':4'',5'']azocino[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-10,20(6H,10aH)-dione,11,11a,17,18-tetrahydro-10a,11a-dihydroxy-18-(hydroxymethyl)-11-methoxy-6,6,1
    • (+)-Okaramine D
    • 5H-Azeto[1,2-a]indolo[3''',2''':4'',5'']azocino[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-10,20(6H,10aH)-dione,11,11a,17,18-tetrahydro-10a,11a-dihydroxy-18-(hydroxymethyl)-11-methoxy-6,6,17,17-tetramethyl-,[10aS-(10aa,11b,11aa,18b,18aR*)]-
    • Okaramine D
    • Okaramine D_120149
    • CID 133568299
    • 5H-Azeto[1,2-a]indolo[3''',2''':4'',5'']azocino[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-10,20(6H,10aH)-dione, 11,11a,17,18-tetrahydro-10a,11a-dihydroxy-18-(hydroxymethyl)-11-methoxy-6,6,17,17-tetramethyl-, (10aS,11S,11aR,18R,18aS)- (9CI)
    • (1Z,4S,5R,14R,15S,16S,19Z)-14,16-dihydroxy-5-(hydroxymethyl)-15-methoxy-6,6,21,21-tetramethyl-3,7,18,23-tetrazaoctacyclo[16.13.0.03,16.04,7.04,14.08,13.022,30.024,29]hentriaconta-1(31),8,10,12,19,22(30),24,26,28-nonaene-2,17-dione
    • NCGC00380984-01_C33H34N4O6_
    • NCGC00380984-01
    • CHEBI:207129
    • AKOS040735637
    • 162413-54-9
    • Inchi： 1S/C33H34N4O6/c1-29(2)14-15-35-23(16-19-18-10-6-8-12-21(18)34-25(19)29)26(39)37-32(42,28(35)40)27(43-5)31(41)20-11-7-9-13-22(20)36-30(3,4)24(17-38)33(31,36)37/h6-16,24,27,34,38,41-42H,17H2,1-5H3/b15-14-,23-16-/t24-,27+,31+,32+,33+/m0/s1
    • InChI Key： VIKRIYAAOWJXCT-RSWHNJNYSA-N
    • SMILES： O[C@@]12C3C=CC=CC=3N3C(C)(C)[C@H](CO)[C@]31N1C(C3=CC4C5C=CC=CC=5NC=4C(C)(C)C=CN3C([C@@]1([C@@H]2OC)O)=O)=O |c:37,t:21|

Computed Properties

  • Exact Mass: 582.24783482g/mol
  • Monoisotopic Mass: 582.24783482g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 43
  • Rotatable Bond Count: 2
  • Complexity: 1330
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 130
  • XLogP3: 1.387

Experimental Properties

  • Density: 1.54±0.1 g/cm3(Predicted)
  • Boiling Point: 890.5±65.0 °C(Predicted)
  • pka: 8.67±0.70(Predicted)

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