ChemSpider 2D Image | brialalepolide B | C30H42O11

brialalepolide B

  • Molecular FormulaC30H42O11
  • Average mass578.648 Da
  • Monoisotopic mass578.272705 Da
  • ChemSpider ID26345336

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,2R,4aS,5S,7R,8Z,9aS,11aR,12aS,13S,13aS)-2,13-Diacetoxy-1,5-dihydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-7-yl hexanoate [ACD/IUPAC Name]
(1S,2R,4aS,5S,7R,8Z,9aS,11aR,12aS,13S,13aS)-2,13-Diacetoxy-1,5-dihydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-7-yl-hexanoat [German] [ACD/IUPAC Name]
brialalepolide B
Hexanoate de (1S,2R,4aS,5S,7R,8Z,9aS,11aR,12aS,13S,13aS)-2,13-diacétoxy-1,5-dihydroxy-1,4a,8,11a-tétraméthyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-décahydro-1H-benzo[4,5]cyclodéca[1,2-b]oxiréno[c]furan-7 -yle [French] [ACD/IUPAC Name]
Hexanoic acid, (1S,2R,4aS,5S,7R,8Z,9aS,11aR,12aS,13S,13aS)-2,13-bis(acetyloxy)-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1,5-dihydroxy-1,4a,8,11a-tetramethyl-11-oxo-1H-benzo[4,5]cyclodec[1,2-b]oxireno[c]f uran-7-yl ester [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: 656.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±6.0 kJ/mol
Flash Point: 204.5±25.0 °C
Index of Refraction: 1.559
Molar Refractivity: 144.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.60
ACD/KOC (pH 5.5): 950.93
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.60
ACD/KOC (pH 7.4): 950.93
Polar Surface Area: 158 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 447.5±5.0 cm3

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