Cas no 133084-53-4 (3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one,9-[(1R)-1-ethenyl-5-hydroxy-1,5-dimethyl-3-hexenyl]-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-,(2S,5S)- (9CI))

3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one,9-[(1R)-1-ethenyl-5-hydroxy-1,5-dimethyl-3-hexenyl]-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-,(2S,5S)- (9CI) structure
133084-53-4 structure
Product Name:3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one,9-[(1R)-1-ethenyl-5-hydroxy-1,5-dimethyl-3-hexenyl]-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-,(2S,5S)- (9CI)
CAS No:133084-53-4
MF:C27H39N3O3
MW:453.616867303848
CID:146715
PubChem ID:6441239
Update Time:2025-04-19

3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one,9-[(1R)-1-ethenyl-5-hydroxy-1,5-dimethyl-3-hexenyl]-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-,(2S,5S)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one,9-[(1R)-1-ethenyl-5-hydroxy-1,5-dimethyl-3-hexenyl]-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-,(2S,5S)- (9CI)
    • 3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one,9-[(1R)-1-ethenyl-5-hydroxy-1,5-dimethyl-3-hexeny...
    • 3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one,9-[(1R)-1-ethenyl-5-hydroxy-1,5-dimethyl-3-hexenyl]-1,2,4,5,6,8-hexahydro-5-(hyd
    • LYNGBYATOXIN
    • Lyngbyatoxin C
    • (2S,5S)-9-[(1R,3E)-1-ethenyl-5-hydroxy-1,5-dimethylhex-3-en-1-yl]-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one
    • 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 9-(1-ethenyl-5-hydroxy-1,5-dimethyl-3-hexenyl)-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S-(2R*,5R*,9(S*)))-
    • CHEBI:188705
    • DTXSID701046143
    • 133084-53-4
    • CHEMBL517150
    • (10S,13S)-5-[(3R,5E)-7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
    • Inchi： 1S/C27H39N3O3/c1-8-27(6,13-9-12-26(4,5)33)20-10-11-21-22-18(15-28-23(20)22)14-19(16-31)29-25(32)24(17(2)3)30(21)7/h8-12,15,17,19,24,28,31,33H,1,13-14,16H2,2-7H3,(H,29,32)/b12-9+/t19-,24-,27-/m0/s1
    • InChI Key： VMLLPMJDAXPWAA-PIKNDIPASA-N
    • SMILES： O=C1[C@H](C(C)C)N(C)C2=CC=C(C3=C2C(=CN3)C[C@@H](CO)N1)[C@](C=C)(C)C/C=C/C(C)(C)O

Computed Properties

  • Exact Mass: 453.29937
  • Monoisotopic Mass: 453.299142
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 33
  • Rotatable Bond Count: 7
  • Complexity: 736
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 88.6
  • XLogP3: 4.4

Experimental Properties

  • Density: 1.105
  • Boiling Point: 683.6°Cat760mmHg
  • Flash Point: 367.2°C
  • Refractive Index: 1.569
  • PSA: 88.59

3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one,9-[(1R)-1-ethenyl-5-hydroxy-1,5-dimethyl-3-hexenyl]-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-,(2S,5S)- (9CI) Related Literature

Related Categories

133084-53-4 (3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one,9-[(1R)-1-ethenyl-5-hydroxy-1,5-dimethyl-3-hexenyl]-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-,(2S,5S)- (9CI)) Related Products

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