ChemSpider 2D Image | {(2S,3R,5S,6S)-6-[(2R,3S,4S,6R)-6-{(2S,2'R,3'R,4S,5S,5'S)-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]-3,5-dimethyltet rahydro-2H-pyran-2-yl}ethaneperoxoic acid | C34H60O10

{(2S,3R,5S,6S)-6-[(2R,3S,4S,6R)-6-{(2S,2'R,3'R,4S,5S,5'S)-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]-3,5-dimethyltet rahydro-2H-pyran-2-yl}ethaneperoxoic acid

  • Molecular FormulaC34H60O10
  • Average mass628.834 Da
  • Monoisotopic mass628.418640 Da
  • ChemSpider ID23339923

  • 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-{(2S,2'R,3'R,4S,5S,5'S)-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]-3,5-dimethyltet rahydro-2H-pyran-2-yl}ethaneperoxoic acid [ACD/IUPAC Name]
{(2S,3R,5S,6S)-6-[(2R,3S,4S,6R)-6-{(2S,2'R,3'R,4S,5S,5'S)-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]-3,5-dimethyltet rahydro-2H-pyran-2-yl}ethanperoxosäure [German] [ACD/IUPAC Name]
2H-Pyran-2-ethaneperoxoic acid, 6-[(1R,2S,3S,5R)-5-[(2S,2'R,3'R,4S,5S,5'S)-5'-ethyloctahydro-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyl[2,2'-bifuran]-5-yl]-2-hydroxy-1,3-dimethyl-4-oxohepty l]tetrahydro-3,5-dimethyl-, (2S,3R,5S,6S)- [ACD/Index Name]
Acide {(2S,3R,5S,6S)-6-[(2R,3S,4S,6R)-6-{(2S,2'R,3'R,4S,5S,5'S)-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]-3,5-dimét hyltétrahydro-2H-pyran-2-yl}éthaneperoxoïque [French] [ACD/IUPAC Name]
{(2S,3R,5S,6S)-6-[(2R,3S,4S,6R)-6-{(2S,2'R,3'R,4S,5S,5'S)-5'-ethyl-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyloctahydro-2,2'-bifuran-5-yl}-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyltetrahydro-2H-pyran-2-yl}ethaneperoxoic acid
2H-pyran-2-ethaneperoxoic acid, 6-[(1R,2S,3S,5R)-5-[(2S,2'R,3'R,4S,5S,5'S)-5'-ethyloctahydro-2'-hydroxy-5'-[(1S)-1-hydroxypropyl]-2,3',4-trimethyl[2,2'-bifuran]-5-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]tetrahydro-3,5-dimethyl-, (2S,3R,5S,6S)-
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: 722.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.6±6.0 kJ/mol
Flash Point: 216.0±29.2 °C
Index of Refraction: 1.495
Molar Refractivity: 166.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 925.05
ACD/KOC (pH 5.5): 4613.91
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 637.02
ACD/KOC (pH 7.4): 3177.28
Polar Surface Area: 152 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 569.2±3.0 cm3

Click to predict properties on the Chemicalize site


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