ChemSpider 2D Image | speradine C | C21H22N2O7

speradine C

  • Molecular FormulaC21H22N2O7
  • Average mass414.409 Da
  • Monoisotopic mass414.142700 Da
  • ChemSpider ID35000211

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,3S,6aR,12aR,14aS,14bR)-2,3-Dihydroxy-2,6,6,11-tetramethyl-6a,14b-dihydro-2H,6H,7H-furo[4',3',2':3,4][1,3]oxazino[3',2':2,3]isoindolo[4,5,6-cd]indol-4,12,14(3H,11H)-trion [German] [ACD/IUPAC Name]
(2S,3S,6aR,12aR,14aS,14bR)-2,3-Dihydroxy-2,6,6,11-tetramethyl-6a,14b-dihydro-2H,6H,7H-furo[4',3',2':3,4][1,3]oxazino[3',2':2,3]isoindolo[4,5,6-cd]indole-4,12,14(3H,11H)-trione [ACD/IUPAC Name]
(2S,3S,6aR,12aR,14aS,14bR)-2,3-Dihydroxy-2,6,6,11-tétraméthyl-6a,14b-dihydro-2H,6H,7H-furo[4',3',2':3,4][1,3]oxazino[3',2':2,3]isoindolo[4,5,6-cd]indole-4,12,14(3H,11H)-trione [French] [ACD/IUPAC Name]
2H,6H,7H,14H-Furo[4',3',2':3,4][1,3]oxazino[3',2':2,3]isoindolo[4,5,6-cd]indole-4,12,14(3H,11H)-trione, 6a,14b-dihydro-2,3-dihydroxy-2,6,6,11-tetramethyl-, (2S,3S,6aR,12aR,14aS,14bR)- [ACD/Index Name]
speradine C

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

Density: 1.6±0.1 g/cm3
Boiling Point: 761.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.3±3.0 kJ/mol
Flash Point: 414.1±32.9 °C
Index of Refraction: 1.722
Molar Refractivity: 100.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.16
ACD/KOC (pH 5.5): 169.91
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.16
ACD/KOC (pH 7.4): 169.88
Polar Surface Area: 117 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 86.5±5.0 dyne/cm
Molar Volume: 254.3±5.0 cm3

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