ChemSpider 2D Image | (5aS,7S,8aR,9aS)-7'-Hydroxy-4',4',8,8-tetramethyl-5a-nitro-2,3,4',5',5a,6,8,8a,9,9a-decahydro-1H,5H,6'H-spiro[cyclopenta[f]indolizine-7,1'-pyrrolo[3,2,1-ij]quinoline]-2',6'-dione | C25H31N3O5

(5aS,7S,8aR,9aS)-7'-Hydroxy-4',4',8,8-tetramethyl-5a-nitro-2,3,4',5',5a,6,8,8a,9,9a-decahydro-1H,5H,6'H-spiro[cyclopenta[f]indolizine-7,1'-pyrrolo[3,2,1-ij]quinoline]-2',6'-dione

  • Molecular FormulaC25H31N3O5
  • Average mass453.531 Da
  • Monoisotopic mass453.226379 Da
  • ChemSpider ID44210843

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5aS,7S,8aR,9aS)-7'-Hydroxy-4',4',8,8-tetramethyl-5a-nitro-2,3,4',5',5a,6,8,8a,9,9a-decahydro-1H,5H,6'H-spiro[cyclopenta[f]indolizine-7,1'-pyrrolo[3,2,1-ij]quinoline]-2',6'-dione [ACD/IUPAC Name]
Spiro[1H-cyclopent[f]indolizine-7(5H),1'(6'H)-[4H]pyrrolo[3,2,1-ij]quinoline]-2',6'(2'H)-dione, 2,3,4',5',5a,6,8,8a,9,9a-decahydro-7'-hydroxy-4',4',8,8-tetramethyl-5a-nitro-, (5aS,7S,8aR,9aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 660.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 353.2±31.5 °C
Index of Refraction: 1.666
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 7.97
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 27.09
ACD/KOC (pH 7.4): 146.60
Polar Surface Area: 107 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 69.3±5.0 dyne/cm
Molar Volume: 323.1±5.0 cm3

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