ChemSpider 2D Image | {(2S,3R,5S,6S)-6-[(2R,3S,4S,6R)-6-{(2R,2'S,3'R,4S,5S,5'R)-5'-Ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyloctahydro-2,2'-bifuran-5-yl}-3-hydroxy-4-methyl-5-oxo-2-octanyl]-2-hydroxy-3,5-d imethyltetrahydro-2H-pyran-2-yl}acetic acid | C34H60O10

{(2S,3R,5S,6S)-6-[(2R,3S,4S,6R)-6-{(2R,2'S,3'R,4S,5S,5'R)-5'-Ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyloctahydro-2,2'-bifuran-5-yl}-3-hydroxy-4-methyl-5-oxo-2-octanyl]-2-hydroxy-3,5-d imethyltetrahydro-2H-pyran-2-yl}acetic acid

  • Molecular FormulaC34H60O10
  • Average mass628.834 Da
  • Monoisotopic mass628.418640 Da
  • ChemSpider ID65793096

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

{(2S,3R,5S,6S)-6-[(2R,3S,4S,6R)-6-{(2R,2'S,3'R,4S,5S,5'R)-5'-Ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyloctahydro-2,2'-bifuran-5-yl}-3-hydroxy-4-methyl-5-oxo-2-octanyl]-2-hydroxy-3,5-d imethyltetrahydro-2H-pyran-2-yl}acetic acid [ACD/IUPAC Name]
{(2S,3R,5S,6S)-6-[(2R,3S,4S,6R)-6-{(2R,2'S,3'R,4S,5S,5'R)-5'-Ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyloctahydro-2,2'-bifuran-5-yl}-3-hydroxy-4-methyl-5-oxo-2-octanyl]-2-hydroxy-3,5-d imethyltetrahydro-2H-pyran-2-yl}essigsäure [German] [ACD/IUPAC Name]
2H-Pyran-2-acetic acid, 6-[(1R,2S,3S,5R)-5-[(2R,2'S,3'R,4S,5S,5'R)-5'-ethyloctahydro-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyl[2,2'-bifuran]-5-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]tetrah ydro-2-hydroxy-3,5-dimethyl-, (2S,3R,5S,6S)- [ACD/Index Name]
Acide {(2S,3R,5S,6S)-6-[(2R,3S,4S,6R)-6-{(2R,2'S,3'R,4S,5S,5'R)-5'-éthyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-triméthyloctahydro-2,2'-bifuran-5-yl}-3-hydroxy-4-méthyl-5-oxo-2-octanyl]-2-hydroxy -3,5-diméthyltétrahydro-2H-pyran-2-yl}acétique [French] [ACD/IUPAC Name]
Lysocellin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 749.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.6±6.0 kJ/mol
Flash Point: 225.7±26.4 °C
Index of Refraction: 1.506
Molar Refractivity: 165.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 6.23
ACD/KOC (pH 5.5): 51.89
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 65.7±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 558.3±3.0 cm3

Click to predict properties on the Chemicalize site


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