ChemSpider 2D Image | (1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-Diacetoxy-7-[(2S)-2-hydroxy-3-methylene-4-penten-1-yl]-7,8-dimethyl-10-(D-xylopyranosyloxy)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl decanoate | C39H60O13

(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-Diacetoxy-7-[(2S)-2-hydroxy-3-methylene-4-penten-1-yl]-7,8-dimethyl-10-(D-xylopyranosyloxy)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl decanoate

  • Molecular FormulaC39H60O13
  • Average mass736.886 Da
  • Monoisotopic mass736.403381 Da
  • ChemSpider ID31130463

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-Diacetoxy-7-[(2S)-2-hydroxy-3-methylen-4-penten-1-yl]-7,8-dimethyl-10-(D-xylopyranosyloxy)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl-decanoat [German] [ACD/IUPAC Name]
(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-Diacetoxy-7-[(2S)-2-hydroxy-3-methylene-4-penten-1-yl]-7,8-dimethyl-10-(D-xylopyranosyloxy)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl decanoate [ACD/IUPAC Name]
Décanoate de (1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacétoxy-7-[(2S)-2-hydroxy-3-méthylène-4-pentén-1-yl]-7,8-diméthyl-10-(D-xylopyranosyloxy)-3,5,6,6a,7,8,9,10-octahydronaphto[1,8a-c]furan-5-yle [French] [ACD/IUPAC Name]
Decanoic acid, (1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-7-[(2S)-2-hydroxy-3-methylene-4-penten-1-yl]-7,8-dimethyl-10-(D-xylopyranosyloxy)-1H-naphtho[1,8a-c]furan-5- yl ester [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: 795.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.8±6.0 kJ/mol
Flash Point: 232.8±26.4 °C
Index of Refraction: 1.553
Molar Refractivity: 190.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 82322.99
ACD/KOC (pH 5.5): 114844.34
ACD/LogD (pH 7.4): 6.77
ACD/BCF (pH 7.4): 82322.54
ACD/KOC (pH 7.4): 114843.71
Polar Surface Area: 188 Å2
Polarizability: 75.4±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 594.5±5.0 cm3

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