ChemSpider 2D Image | (4aS,7aR,12aS,16aS,18aR,20aS)-4a,16a-Dihydroxy-7a,9-diisopropyl-1,1,13,13-tetramethyl-2,3,4,4a,5,7a,12,12a,13,14,15,16,16a,17,18a,19,20,20a-octadecahydro-1H,11H-bisbenzo[4,5]cyclohepta[1,2-a:1',2'-j]o xanthrene-6,7-dione | C40H56O6

(4aS,7aR,12aS,16aS,18aR,20aS)-4a,16a-Dihydroxy-7a,9-diisopropyl-1,1,13,13-tetramethyl-2,3,4,4a,5,7a,12,12a,13,14,15,16,16a,17,18a,19,20,20a-octadecahydro-1H,11H-bisbenzo[4,5]cyclohepta[1,2-a:1',2'-j]o xanthrene-6,7-dione

  • Molecular FormulaC40H56O6
  • Average mass632.869 Da
  • Monoisotopic mass632.407715 Da
  • ChemSpider ID9781763

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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(4aS,7aR,12aS,16aS,18aR,20aS)-4a,16a-Dihydroxy-7a,9-diisopropyl-1,1,13,13-tetramethyl-2,3,4,4a,5,7a,12,12a,13,14,15,16,16a,17,18a,19,20,20a-octadecahydro-1H,11H-bisbenzo[4,5]cyclohepta[1,2-a:1',2'-j]o xanthren-6,7-dion [German] [ACD/IUPAC Name]
(4aS,7aR,12aS,16aS,18aR,20aS)-4a,16a-Dihydroxy-7a,9-diisopropyl-1,1,13,13-tetramethyl-2,3,4,4a,5,7a,12,12a,13,14,15,16,16a,17,18a,19,20,20a-octadecahydro-1H,11H-bisbenzo[4,5]cyclohepta[1,2-a:1',2'-j]o xanthrene-6,7-dione [ACD/IUPAC Name]
(4aS,7aR,12aS,16aS,18aR,20aS)-4a,16a-Dihydroxy-7a,9-diisopropyl-1,1,13,13-tétraméthyl-2,3,4,4a,5,7a,12,12a,13,14,15,16,16a,17,18a,19,20,20a-octadécahydro-1H,11H-bisbenzo[4,5]cyclohepta[1,2-a:1',2'-j]o xanthrène-6,7-dione [French] [ACD/IUPAC Name]
1H,11H-Benzo[4',5']cyclohepta[1',2':3,4]benzo[1,2-b]benzo[4',5']cyclohepta[1',2':5,6]benzo[1,2-e][1,4]dioxin-6,7-dione, 2,3,4,4a,5,7a,12,12a,13,14,15,16,16a,17,18a,19,20,20a-octadecahydro-4a,16a-dihyd roxy-1,1,13,13-tetramethyl-7a,9-bis(1-methylethyl)-, (4aS,7aR,12aS,16aS,18aR,20aS)- [ACD/Index Name]
(+)-grandione
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): 1837429.63
ACD/LogD (pH 7.4): 8.98
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1837429.63
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

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