ChemSpider 2D Image | (2E,4S,7R)-7-Hydroxy-8-[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-meth oxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-2,4-dimethyl-2-octenoic acid | C40H68O11

(2E,4S,7R)-7-Hydroxy-8-[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-meth oxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-2,4-dimethyl-2-octenoic acid

  • Molecular FormulaC40H68O11
  • Average mass724.961 Da
  • Monoisotopic mass724.476135 Da
  • ChemSpider ID59702337

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(2E,4S,7R)-7-Hydroxy-8-[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-meth oxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-2,4-dimethyl-2-octenoic acid [ACD/IUPAC Name]
(2E,4S,7R)-7-Hydroxy-8-[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-meth oxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-2,4-dimethyl-2-octensäure [German] [ACD/IUPAC Name]
2-Octenoic acid, 7-hydroxy-8-[(2S,4R,5R,7R,9R,10R)-9-methoxy-2,4,10-trimethyl-2-[(2S,2'R,3'S,5R,5'R)-octahydro-2,3'-dimethyl-5'-[(2S,3S,5R,6R)-tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-py ran-2-yl][2,2'-bifuran]-5-yl]-1,6-dioxaspiro[4.5]dec-7-yl]-2,4-dimethyl-, (2E,4S,7R)- [ACD/Index Name]
Acide (2E,4S,7R)-7-hydroxy-8-[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxyméthyl)-3,5-diméthyltétrahydro-2H-pyran-2-yl]-2,3'-diméthyloctahydro-2,2'-bifuran-5-yl}- 9-méthoxy-2,4,10-triméthyl-1,6-dioxaspiro[4.5]déc-7-yl]-2,4-diméthyl-2-octénoïque [French] [ACD/IUPAC Name]
E'Abierixin'

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

Density: 1.2±0.1 g/cm3
Boiling Point: 801.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.7±6.0 kJ/mol
Flash Point: 233.6±27.8 °C
Index of Refraction: 1.546
Molar Refractivity: 193.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 272.39
ACD/KOC (pH 5.5): 1228.10
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 4.53
ACD/KOC (pH 7.4): 20.43
Polar Surface Area: 153 Å2
Polarizability: 76.6±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 609.9±5.0 cm3

Click to predict properties on the Chemicalize site


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