ChemSpider 2D Image | Asperlicin B | C31H29N5O5

Asperlicin B

  • Molecular FormulaC31H29N5O5
  • Average mass551.593 Da
  • Monoisotopic mass551.216858 Da
  • ChemSpider ID170101

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(7S)-7-{[(2S,9S,9aR)-1,9-Dihydroxy-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,9aR)-1,9-Dihydroxy-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,9aR)-1,9-Dihydroxy-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]
93413-08-2 [RN]
Asperlicin B
Quinazolino[3,2-a][1,4]benzodiazepine-5,13-dione, 6,7-dihydro-7-[[(2S,9S,9aR)-2,3,9,9a-tetrahydro-1,9-dihydroxy-2-(2-methylpropyl)-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]-, (7S)- [ACD/Index Name]
Quinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione, 6,7-dihydro-7-((2,3,9,9a-tetrahydro-1,9-dihydroxy-2-(2-methylpropyl)-3-oxo-1H-imidazo(1,2-a)indol-9-yl)methyl)-, (2S-(2α,9β,9(R*),9aβ))-

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

U09MKY29YG [DBID]
UNII:U09MKY29YG [DBID]
UNII-U09MKY29YG [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.764
Molar Refractivity: 150.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.37
ACD/KOC (pH 5.5): 100.09
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.35
ACD/KOC (pH 7.4): 99.58
Polar Surface Area: 126 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 66.8±7.0 dyne/cm
Molar Volume: 363.0±7.0 cm3

Click to predict properties on the Chemicalize site


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