ChemSpider 2D Image | aplysiol A | C30H53BrO8

aplysiol A

  • Molecular FormulaC30H53BrO8
  • Average mass621.641 Da
  • Monoisotopic mass620.292358 Da
  • ChemSpider ID23076825

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R)-1,4-Anhydro-1-[(1S,4S)-4-{(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}-1,4-dihydroxypentyl]-2,6-didesoxy-1-methyl-5-C-meth yl-L-arabino-hexitol [German] [ACD/IUPAC Name]
(1R)-1,4-Anhydro-1-[(1S,4S)-4-{(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}-1,4-dihydroxypentyl]-2,6-dideoxy-1-methyl-5-C-meth yl-L-arabino-hexitol [ACD/IUPAC Name]
(1R)-1,4-Anhydro-1-[(1S,4S)-4-{(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}-1,4-dihydroxypentyl]-2,6-didésoxy-1-méthyl-5-C-mét hyl-L-arabino-hexitol [French] [ACD/IUPAC Name]
aplysiol A
L-allo-L-galacto-L-gluco-Tricositol, 3,6:11,15:14,18:19,23-tetraanhydro-22-bromo-1,5,8,9,12,13,16,17,20,21,22-undecadeoxy-2,6,10,15,19,23,23-hepta-C-methyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 687.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.2±6.0 kJ/mol
Flash Point: 369.4±31.5 °C
Index of Refraction: 1.532
Molar Refractivity: 152.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.36
ACD/KOC (pH 5.5): 1422.63
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.36
ACD/KOC (pH 7.4): 1422.63
Polar Surface Area: 118 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 491.8±3.0 cm3

Click to predict properties on the Chemicalize site


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