ChemSpider 2D Image | (3E,7aS,12aR)-6,12-Dihydroxy-3-(1H-imidazol-4-ylmethylene)-7a-(2-methyl-3-buten-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione | C22H21N5O4

(3E,7aS,12aR)-6,12-Dihydroxy-3-(1H-imidazol-4-ylmethylene)-7a-(2-methyl-3-buten-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione

  • Molecular FormulaC22H21N5O4
  • Average mass419.433 Da
  • Monoisotopic mass419.159363 Da
  • ChemSpider ID64808353

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3E,7aS,12aR)-6,12-Dihydroxy-3-(1H-imidazol-4-ylmethylen)-7a-(2-methyl-3-buten-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indol-2,5(3H)-dion [German] [ACD/IUPAC Name]
(3E,7aS,12aR)-6,12-Dihydroxy-3-(1H-imidazol-4-ylmethylene)-7a-(2-methyl-3-buten-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione [ACD/IUPAC Name]
(3E,7aS,12aR)-6,12-Dihydroxy-3-(1H-imidazol-4-ylméthylène)-7a-(2-méthyl-3-butén-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione [French] [ACD/IUPAC Name]
1H,5H-Imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione, 7a-(1,1-dimethyl-2-propen-1-yl)-7a,12-dihydro-6,12-dihydroxy-3-(1H-imidazol-4-ylmethylene)-, (3E,7aS,12aR)- [ACD/Index Name]
(3E,7aS,12aR)-6,12-dihydroxy-3-[(1H-imidazol-4-yl)methylidene]-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione
glandicoline B
  • Miscellaneous

    • Chemical Class:

      An indole alkaloid with a tetracyclic skeleton that is isolated from <ital>Penicillium chrysogenum</ital>. ChEBI CHEBI:134347
      An indole alkaloid with a tetracyclic skeleton that is isolated from Penicillium chrysogenum. ChEBI CHEBI:134347

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 844.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.6±3.0 kJ/mol
Flash Point: 464.7±34.3 °C
Index of Refraction: 1.762
Molar Refractivity: 111.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 61.94
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.50
Polar Surface Area: 122 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 92.6±5.0 dyne/cm
Molar Volume: 269.5±5.0 cm3

Click to predict properties on the Chemicalize site


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