ChemSpider 2D Image | Asperlicin | C31H29N5O4

Asperlicin

  • Molecular FormulaC31H29N5O4
  • Average mass535.593 Da
  • Monoisotopic mass535.221924 Da
  • ChemSpider ID2299674
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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(7S)-7-{[(2S,9S,9aS)-9-Hydroxy-2-isobutyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-yl]methyl}-6,7-dihydrochinazolino[3,2-a][1,4]benzodiazepin-5,13-dion [German] [ACD/IUPAC Name]
(7S)-7-{[(2S,9S,9aS)-9-Hydroxy-2-isobutyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-yl]methyl}-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione [ACD/IUPAC Name]
(7S)-7-{[(2S,9S,9aS)-9-Hydroxy-2-isobutyl-3-oxo-2,3,9,9a-tétrahydro-1H-imidazo[1,2-a]indol-9-yl]méthyl}-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazépine-5,13-dione [French] [ACD/IUPAC Name]
[2S-[2a,9b,9(R*),9ab]]-6,7-Dihydro-7-[[2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]quinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
93413-04-8 [RN]
Asperlicin [Wiki]
Quinazolino[3,2-a][1,4]benzodiazepine-5,13-dione, 6,7-dihydro-7-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (7S)- [ACD/Index Name]
(7S)-7-{[(2S,9S,9aS)-9-hydroxy-2-(2-methylpropyl)-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-yl]methyl}-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
(S-(2α,9β,9(R*),9α,β))-6,7-dihydro-7-((2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-1H-imidazo(1,2-a)indol-9-yl)methyl)quinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione
7-(9-Hydroxy-2-isobutyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-ylmethyl)-6,7-dihydro-6,8,13a-triaza-benzo[3,4]cyclohepta[1,2-b]naphthalene-5,13-dione
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.762
Molar Refractivity: 148.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 16.94
ACD/KOC (pH 5.5): 259.35
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.97
ACD/KOC (pH 7.4): 275.09
Polar Surface Area: 114 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 64.1±7.0 dyne/cm
Molar Volume: 359.7±7.0 cm3

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