Cas no 201338-44-5 (Imidazo[4',5':4,5]cyclopenta[1,2-e]pyrrolo[1,2-a]pyrazine-4,7-dione,1-bromo-5,5a,5b,6,8,8a,9,9a-octahydro-5b,8a-dihydroxy-8-methyl-,(5aR,5bR,8aS,9aR)-)

Imidazo[4',5':4,5]cyclopenta[1,2-e]pyrrolo[1,2-a]pyrazine-4,7-dione,1-bromo-5,5a,5b,6,8,8a,9,9a-octahydro-5b,8a-dihydroxy-8-methyl-,(5aR,5bR,8aS,9aR)- structure
201338-44-5 structure
Product Name:Imidazo[4',5':4,5]cyclopenta[1,2-e]pyrrolo[1,2-a]pyrazine-4,7-dione,1-bromo-5,5a,5b,6,8,8a,9,9a-octahydro-5b,8a-dihydroxy-8-methyl-,(5aR,5bR,8aS,9aR)-
CAS No:201338-44-5
MF:C12H13BrN4O4
MW:357.160021543503
CID:287291
PubChem ID:177417
Update Time:2025-04-19

Imidazo[4',5':4,5]cyclopenta[1,2-e]pyrrolo[1,2-a]pyrazine-4,7-dione,1-bromo-5,5a,5b,6,8,8a,9,9a-octahydro-5b,8a-dihydroxy-8-methyl-,(5aR,5bR,8aS,9aR)- Chemical and Physical Properties

Names and Identifiers

    • Imidazo[4',5':4,5]cyclopenta[1,2-e]pyrrolo[1,2-a]pyrazine-4,7-dione,1-bromo-5,5a,5b,6,8,8a,9,9a-octahydro-5b,8a-dihydroxy-8-methyl-,(5aR,5bR,8aS,9aR)-
    • Agelastatine C
    • Imidazo[4',5':4,5]cyclopenta[1,2-e]pyrrolo[1,2-a]pyrazine-4,7-dione,1-bromo-5,5a,5b,6,8,8a,9,9a-octahydro-5b,8a-dihydroxy-8-m
    • 201338-44-5
    • SCHEMBL16576925
    • 1-Bromo-5b,7,8a-trihydroxy-8-methyl-5a,5b,8,8a,9,9a-hexahydroimidazo[4',5':4,5]cyclopenta[1,2-e]pyrrolo[1,2-a]pyrazin-4(5H)-one
    • Agelastatin C
    • (1R,9R,10R,14S)-3-bromo-10,14-dihydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
    • (-)-Agelastatin C
    • DTXSID50942168
    • CHEMBL451275
    • Imidazo(4',5':4,5)cyclopenta(1,2-e)pyrrolo(1,2-a)pyrazine-4,7-dione, 1-bromo-5,5a,5b,6,8,8a,9,9a-octahydro-5b,8a-dihydroxy-8-methyl-, (5aR-(5aalpha,5bbeta,8abeta,9aalpha))-
    • Inchi： 1S/C12H13BrN4O4/c1-16-10(19)15-12(21)8-6(4-11(12,16)20)17-5(9(18)14-8)2-3-7(17)13/h2-3,6,8,20-21H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,11+,12-/m1/s1
    • InChI Key： FTXCKDLRLVUKQU-RMEKTUJTSA-N
    • SMILES： BrC1=CC=C2C(N[C@@H]3[C@@H](C[C@@]4([C@]3(NC(N4C)=O)O)O)N21)=O

Computed Properties

  • Exact Mass: 356.01209
  • Monoisotopic Mass: 356.01202g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 0
  • Complexity: 547
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -1.1
  • Topological Polar Surface Area: 107?2

Experimental Properties

  • PSA: 106.83

Imidazo[4',5':4,5]cyclopenta[1,2-e]pyrrolo[1,2-a]pyrazine-4,7-dione,1-bromo-5,5a,5b,6,8,8a,9,9a-octahydro-5b,8a-dihydroxy-8-methyl-,(5aR,5bR,8aS,9aR)- Related Literature

Related Categories

201338-44-5 (Imidazo[4',5':4,5]cyclopenta[1,2-e]pyrrolo[1,2-a]pyrazine-4,7-dione,1-bromo-5,5a,5b,6,8,8a,9,9a-octahydro-5b,8a-dihydroxy-8-methyl-,(5aR,5bR,8aS,9aR)-) Related Products

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