ChemSpider 2D Image | aplysiol B | C30H53BrO7

aplysiol B

  • Molecular FormulaC30H53BrO7
  • Average mass605.642 Da
  • Monoisotopic mass604.297485 Da
  • ChemSpider ID27025979

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3S,6R)-6-[(2R,5R)-5-{(2R,4aR,6R,8aS)-6-[(2S,5R)-5-Brom-2,6,6-trimethyltetrahydro-2H-pyran-2-yl]-8a-methyloctahydropyrano[3,2-b]pyran-2-yl}-5-methyltetrahydro-2-furanyl]-2-methyl-2,3,6-heptantriol [German] [ACD/IUPAC Name]
(3S,6R)-6-[(2R,5R)-5-{(2R,4aR,6R,8aS)-6-[(2S,5R)-5-Bromo-2,6,6-trimethyltetrahydro-2H-pyran-2-yl]-8a-methyloctahydropyrano[3,2-b]pyran-2-yl}-5-methyltetrahydro-2-furanyl]-2-methyl-2,3,6-heptanetriol [ACD/IUPAC Name]
(3S,6R)-6-[(2R,5R)-5-{(2R,4aR,6R,8aS)-6-[(2S,5R)-5-Bromo-2,6,6-triméthyltétrahydro-2H-pyran-2-yl]-8a-méthyloctahydropyrano[3,2-b]pyran-2-yl}-5-méthyltétrahydro-2-furanyl]-2-méthyl-2,3,6-heptanetriol [French] [ACD/IUPAC Name]
aplysiol B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 675.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.4±6.0 kJ/mol
Flash Point: 362.1±31.5 °C
Index of Refraction: 1.523
Molar Refractivity: 151.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 230.60
ACD/KOC (pH 5.5): 1709.80
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.60
ACD/KOC (pH 7.4): 1709.80
Polar Surface Area: 98 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 494.7±3.0 cm3

Click to predict properties on the Chemicalize site


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