ChemSpider 2D Image | (3R,3aR,6S,6aR,7E,10S,12S,13E,15R)-3-Benzyl-6,15-dihydroxy-4,5,10,12-tetramethyl-3,3a,6,6a,9,10,12,15-octahydro-1H-cycloundeca[d]isoindole-1,11(2H)-dione | C28H35NO4

(3R,3aR,6S,6aR,7E,10S,12S,13E,15R)-3-Benzyl-6,15-dihydroxy-4,5,10,12-tetramethyl-3,3a,6,6a,9,10,12,15-octahydro-1H-cycloundeca[d]isoindole-1,11(2H)-dione

  • Molecular FormulaC28H35NO4
  • Average mass449.582 Da
  • Monoisotopic mass449.256622 Da
  • ChemSpider ID78441564

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3R,3aR,6S,6aR,7E,10S,12S,13E,15R)-3-Benzyl-6,15-dihydroxy-4,5,10,12-tetramethyl-3,3a,6,6a,9,10,12,15-octahydro-1H-cycloundeca[d]isoindol-1,11(2H)-dion [German] [ACD/IUPAC Name]
(3R,3aR,6S,6aR,7E,10S,12S,13E,15R)-3-Benzyl-6,15-dihydroxy-4,5,10,12-tetramethyl-3,3a,6,6a,9,10,12,15-octahydro-1H-cycloundeca[d]isoindole-1,11(2H)-dione [ACD/IUPAC Name]
(3R,3aR,6S,6aR,7E,10S,12S,13E,15R)-3-Benzyl-6,15-dihydroxy-4,5,10,12-tétraméthyl-3,3a,6,6a,9,10,12,15-octahydro-1H-cycloundéca[d]isoindole-1,11(2H)-dione [French] [ACD/IUPAC Name]
1H-Cycloundec[d]isoindole-1,11(2H)-dione, 3,3a,6,6a,9,10,12,15-octahydro-6,15-dihydroxy-4,5,10,12-tetramethyl-3-(phenylmethyl)-, (3R,3aR,6S,6aR,7E,10S,12S,13E,15R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 684.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 367.7±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 160.52
ACD/KOC (pH 5.5): 1319.24
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 160.52
ACD/KOC (pH 7.4): 1319.23
Polar Surface Area: 87 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 372.6±5.0 cm3

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