ChemSpider 2D Image | (3S,6aS,7E,10R,11S,13E,13bS)-10-[(2R,5R)-5-Ethyl-6-methyl-2-heptanyl]-11,13b-dimethyl-2,3,4,4a,5,6,6a,9,10,11,12,13b-dodecahydro-1H-cyclonona[a]naphthalen-3-yl beta-D-glucopyranoside | C35H60O6

(3S,6aS,7E,10R,11S,13E,13bS)-10-[(2R,5R)-5-Ethyl-6-methyl-2-heptanyl]-11,13b-dimethyl-2,3,4,4a,5,6,6a,9,10,11,12,13b-dodecahydro-1H-cyclonona[a]naphthalen-3-yl β-D-glucopyranoside

  • Molecular FormulaC35H60O6
  • Average mass576.847 Da
  • Monoisotopic mass576.438965 Da
  • ChemSpider ID9795916

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(3S,6aS,7E,10R,11S,13E,13bS)-10-[(2R,5R)-5-Ethyl-6-methyl-2-heptanyl]-11,13b-dimethyl-2,3,4,4a,5,6,6a,9,10,11,12,13b-dodecahydro-1H-cyclonona[a]naphthalen-3-yl β-D-glucopyranoside [ACD/IUPAC Name]
(3S,6aS,7E,10R,11S,13E,13bS)-10-[(2R,5R)-5-Ethyl-6-methyl-2-heptanyl]-11,13b-dimethyl-2,3,4,4a,5,6,6a,9,10,11,12,13b-dodecahydro-1H-cyclonona[a]naphthalin-3-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de (3S,6aS,7E,10R,11S,13E,13bS)-10-[(2R,5R)-5-éthyl-6-méthyl-2-heptanyl]-11,13b-diméthyl-2,3,4,4a,5,6,6a,9,10,11,12,13b-dodécahydro-1H-cyclonona[a]naphtalén-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (3S,6aS,7E,10R,11S,13E,13bS)-10-[(1R,4R)-4-ethyl-1,5-dimethylhexyl]-2,3,4,4a,5,6,6a,9,10,11,12,13b-dodecahydro-11,13b-dimethyl-1H-cyclonona[a]naphthalen-3-yl [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 679.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.0±6.0 kJ/mol
Flash Point: 364.5±31.5 °C
Index of Refraction: 1.546
Molar Refractivity: 164.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 8.92
ACD/LogD (pH 5.5): 7.99
ACD/BCF (pH 5.5): 694238.00
ACD/KOC (pH 5.5): 528350.19
ACD/LogD (pH 7.4): 7.99
ACD/BCF (pH 7.4): 694233.44
ACD/KOC (pH 7.4): 528346.69
Polar Surface Area: 99 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 520.4±5.0 cm3

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