ChemSpider 2D Image | circumdatin H | C20H17N3O3

circumdatin H

  • Molecular FormulaC20H17N3O3
  • Average mass347.367 Da
  • Monoisotopic mass347.126984 Da
  • ChemSpider ID21431235
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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(5bS)-2-Methoxy-5b,6,7,8-tetrahydro-10H,16H-pyrrolo[2,1-c]chinazolino[3,2-a][1,4]benzodiazepin-10,16-dion [German] [ACD/IUPAC Name]
(5bS)-2-Méthoxy-5b,6,7,8-tétrahydro-10H,16H-pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazépine-10,16-dione [French] [ACD/IUPAC Name]
10H,16H-pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-10,16-dione, 5b,6,7,8-tetrahydro-2-methoxy-, (5bS)- [ACD/Index Name]
circumdatin H
(5bS)-2-methoxy-5b,6,7,8-tetrahydro-10H,16H-pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-10,16-dione [ACD/IUPAC Name]
(S)-(-)-circumdatin H
868528-39-6 [RN]
  • Miscellaneous
    • Chemical Class:

      An organic heteropentacyclic compound that is 5b,7,8,16-tetrahydro-6<element>H</element>,10<element>H</element>-pyrrolo[2,1-<ital>c</ital>]quinazolino[3,2-<ital>a</ital>][1,4]benzodiazepine substitute d by a methoxy group at position 2 and oxo groups at positions 10 and 16 (the 5b<stereo>S</stereo> stereoisomer). An alkaloid isolated from the culture broth of <ital>Aspergillus ochraceus</ital>, it exhibits potent inhibitory activity towards mitochondrial NADH oxidase. ChEBI CHEBI:65634

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 598.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 315.9±32.9 °C
Index of Refraction: 1.737
Molar Refractivity: 95.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 49.06
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.62
ACD/KOC (pH 7.4): 49.06
Polar Surface Area: 62 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 60.1±7.0 dyne/cm
Molar Volume: 238.4±7.0 cm3

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