ChemSpider 2D Image | (1R,2R,2aR,4aR,5S,7R,7aR,7bR)-1,7b-Dihydroxy-2-{[(1S,3R,3aS)-1-methoxy-3a,5,5,8-tetramethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[de]isochromen-3-yl]oxy}-2a,4,4,7-tetramethyldecahydro-1H-cyclopenta[cd]ind en-5-yl acetate | C33H48O7

(1R,2R,2aR,4aR,5S,7R,7aR,7bR)-1,7b-Dihydroxy-2-{[(1S,3R,3aS)-1-methoxy-3a,5,5,8-tetramethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[de]isochromen-3-yl]oxy}-2a,4,4,7-tetramethyldecahydro-1H-cyclopenta[cd]ind en-5-yl acetate

  • Molecular FormulaC33H48O7
  • Average mass556.730 Da
  • Monoisotopic mass556.340027 Da
  • ChemSpider ID76776593

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2R,2aR,4aR,5S,7R,7aR,7bR)-1,7b-Dihydroxy-2-{[(1S,3R,3aS)-1-methoxy-3a,5,5,8-tetramethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[de]isochromen-3-yl]oxy}-2a,4,4,7-tetramethyldecahydro-1H-cyclopenta[cd]ind en-5-yl acetate [ACD/IUPAC Name]
(1R,2R,2aR,4aR,5S,7R,7aR,7bR)-1,7b-Dihydroxy-2-{[(1S,3R,3aS)-1-methoxy-3a,5,5,8-tetramethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[de]isochromen-3-yl]oxy}-2a,4,4,7-tetramethyldecahydro-1H-cyclopenta[cd]ind en-5-yl-acetat [German] [ACD/IUPAC Name]
7bH-Cyclopent[cd]indene-1,5,7b-triol, decahydro-2a,4,4,7-tetramethyl-2-[[(1S,3R,3aS)-3,3a,4,5-tetrahydro-1-methoxy-3a,5,5,8-tetramethyl-1H-indeno[1,7-cd]pyran-3-yl]oxy]-, 5-acetate, (1R,2R,2aR,4aR,5S, 7R,7aR,7bR)- [ACD/Index Name]
Acétate de (1R,2R,2aR,4aR,5S,7R,7aR,7bR)-1,7b-dihydroxy-2-{[(1S,3R,3aS)-1-méthoxy-3a,5,5,8-tétraméthyl-3,3a,4,5-tétrahydro-1H-cyclopenta[de]isochromén-3-yl]oxy}-2a,4,4,7-tétraméthyldécahydro-1H-cyclop enta[cd]indén-5-yle [French] [ACD/IUPAC Name]
Hypocriol D

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 184.2±25.0 °C
Index of Refraction: 1.579
Molar Refractivity: 151.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2691.86
ACD/KOC (pH 5.5): 9927.21
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2691.86
ACD/KOC (pH 7.4): 9927.20
Polar Surface Area: 94 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 456.3±5.0 cm3

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