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Search term: UJAJXFUZWQQKAG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 18-oxotryprostatin A | C22H25N3O4

18-oxotryprostatin A

  • Molecular FormulaC22H25N3O4
  • Average mass395.452 Da
  • Monoisotopic mass395.184509 Da
  • ChemSpider ID23329507

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,8aS)-3-{[6-Methoxy-2-(3-methyl-2-butenoyl)-1H-indol-3-yl]methyl}hexahydropyrrolo[1,2-a]pyrazin-1,4-dion [German] [ACD/IUPAC Name]
(3S,8aS)-3-{[6-Methoxy-2-(3-methyl-2-butenoyl)-1H-indol-3-yl]methyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione [ACD/IUPAC Name]
(3S,8aS)-3-{[6-Méthoxy-2-(3-méthyl-2-butenoyl)-1H-indol-3-yl]méthyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione [French] [ACD/IUPAC Name]
(3S,8aS)-Hexahydro-3-[[6-methoxy-2-(3-methyl-1-oxo-2-buten-1-yl)-1H-indol-3-yl]methyl]pyrrolo[1,2-a]pyrazine-1,4-dione
1031727-30-6 [RN]
18-oxotryprostatin A
Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-[[6-methoxy-2-(3-methyl-1-oxo-2-buten-1-yl)-1H-indol-3-yl]methyl]-, (3S,8aS)- [ACD/Index Name]
(3S,8aS)-3-{[6-methoxy-2-(3-methylbut-2-enoyl)-1H-indol-3-yl]methyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL488641/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 723.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 391.1±32.9 °C
Index of Refraction: 1.644
Molar Refractivity: 108.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.35
ACD/KOC (pH 5.5): 82.73
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.35
ACD/KOC (pH 7.4): 82.73
Polar Surface Area: 92 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 298.8±5.0 cm3

Click to predict properties on the Chemicalize site


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