ChemSpider 2D Image | grandione | C40H56O6

grandione

  • Molecular FormulaC40H56O6
  • Average mass632.869 Da
  • Monoisotopic mass632.407715 Da
  • ChemSpider ID10253599

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4aS,6bS,11aS,15aS,17aS,20aS)-15a,20a-Dihydroxy-8,17a-diisopropyl-4,4,12,12-tetramethyl-2,3,4,4a,5,6,6b,11,11a,12,13,14,15,15a,16,17a,20,20a-octadecahydro-1H,10H-benzo[4,5]cyclohepta[1,2-a]benzo[5,6]c yclohepta[1,2-h]oxanthren-18,19-dion [German] [ACD/IUPAC Name]
(4aS,6bS,11aS,15aS,17aS,20aS)-15a,20a-Dihydroxy-8,17a-diisopropyl-4,4,12,12-tetramethyl-2,3,4,4a,5,6,6b,11,11a,12,13,14,15,15a,16,17a,20,20a-octadecahydro-1H,10H-benzo[4,5]cyclohepta[1,2-a]benzo[5,6]c yclohepta[1,2-h]oxanthrene-18,19-dione [ACD/IUPAC Name]
(4aS,6bS,11aS,15aS,17aS,20aS)-15a,20a-Dihydroxy-8,17a-diisopropyl-4,4,12,12-tétraméthyl-2,3,4,4a,5,6,6b,11,11a,12,13,14,15,15a,16,17a,20,20a-octadécahydro-1H,10H-benzo[4,5]cyclohepta[1,2-a]benzo[5,6]c yclohepta[1,2-h]oxanthrène-18,19-dione [French] [ACD/IUPAC Name]
1H,10H-Benzo[4',5']cyclohepta[1',2':3,4]benzo[1,2-b]benzo[5',6']cyclohepta[1',2':3,4]benzo[1,2-e][1,4]dioxin-18,19-dione, 2,3,4,4a,5,6,6b,11,11a,12,13,14,15,15a,16,17a,20,20a-octadecahydro-15a,20a-dih ydroxy-4,4,12,12-tetramethyl-8,17a-bis(1-methylethyl)-, (4aS,6bS,11aS,15aS,17aS,20aS)- [ACD/Index Name]
grandione

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

Density: 1.2±0.1 g/cm3
Boiling Point: 727.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 217.7±26.4 °C
Index of Refraction: 1.593
Molar Refractivity: 178.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 9.39
ACD/LogD (pH 5.5): 8.98
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1839401.63
ACD/LogD (pH 7.4): 8.98
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1839401.63
Polar Surface Area: 93 Å2
Polarizability: 70.6±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 525.4±5.0 cm3

Click to predict properties on the Chemicalize site


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