ChemSpider 2D Image | simaomicin a | C28H25NO10

simaomicin a

  • Molecular FormulaC28H25NO10
  • Average mass535.499 Da
  • Monoisotopic mass535.147827 Da
  • ChemSpider ID30829888
  • defined stereocentres - 3 of 3 defined stereocentres


More details:



Featured data source



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

(7aR,11R,14R)-11,14,16,17-Tetrahydroxy-9-methoxy-2,3-dimethyl-7a,8,11,12,13,14-hexahydro-2H-xantheno[2',3':6,7][1,3]benzodioxino[4,5-fg]isochinolin-1,15-dion [German] [ACD/IUPAC Name]
(7aR,11R,14R)-11,14,16,17-Tétrahydroxy-9-méthoxy-2,3-diméthyl-7a,8,11,12,13,14-hexahydro-2H-xanthéno[2',3':6,7][1,3]benzodioxino[4,5-fg]isoquinoléine-1,15-dione [French] [ACD/IUPAC Name]
(7aR,11R,14R)-11,14,16,17-Tetrahydroxy-9-methoxy-2,3-dimethyl-7a,8,11,12,13,14-hexahydro-2H-xantheno[2',3':6,7][1,3]benzodioxino[4,5-fg]isoquinoline-1,15-dione [ACD/IUPAC Name]
2H-Xantheno[2',3':6,7][1,3]benzodioxino[4,5-fg]isoquinoline-1,15-dione, 7a,8,11,12,13,14-hexahydro-11,14,16,17-tetrahydroxy-9-methoxy-2,3-dimethyl-, (7aR,11R,14R)- [ACD/Index Name]
simaomicin a

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

Density: 1.7±0.1 g/cm3
Boiling Point: 949.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.8±3.0 kJ/mol
Flash Point: 528.1±34.3 °C
Index of Refraction: 1.782
Molar Refractivity: 131.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.33
ACD/KOC (pH 5.5): 301.08
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 16.66
Polar Surface Area: 155 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 102.9±5.0 dyne/cm
Molar Volume: 313.1±5.0 cm3

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