ChemSpider 2D Image | {(2S,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-{(2S,2'R,3'R,4S,5'S)-5'-Ethyl-2'-hydroxy-5'-[(1S)-1-hydroxyethyl]-2,3',4-trimethyloctahydro-2,2'-bifuran-5-yl}-3-hydroxy-4-methyl-5-oxo-2-octanyl]-3,5-dimethyltetrahy dro-2H-pyran-2-yl}ethaneperoxoic acid | C33H58O10

{(2S,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-{(2S,2'R,3'R,4S,5'S)-5'-Ethyl-2'-hydroxy-5'-[(1S)-1-hydroxyethyl]-2,3',4-trimethyloctahydro-2,2'-bifuran-5-yl}-3-hydroxy-4-methyl-5-oxo-2-octanyl]-3,5-dimethyltetrahy dro-2H-pyran-2-yl}ethaneperoxoic acid

  • Molecular FormulaC33H58O10
  • Average mass614.808 Da
  • Monoisotopic mass614.403015 Da
  • ChemSpider ID2301550

  • defined stereocentres - 13 of 15 defined stereocentres

More details:

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

{(2S,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-{(2S,2'R,3'R,4S,5'S)-5'-Ethyl-2'-hydroxy-5'-[(1S)-1-hydroxyethyl]-2,3',4-trimethyloctahydro-2,2'-bifuran-5-yl}-3-hydroxy-4-methyl-5-oxo-2-octanyl]-3,5-dimethyltetrahy dro-2H-pyran-2-yl}ethaneperoxoic acid [ACD/IUPAC Name]
{(2S,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-{(2S,2'R,3'R,4S,5'S)-5'-Ethyl-2'-hydroxy-5'-[(1S)-1-hydroxyethyl]-2,3',4-trimethyloctahydro-2,2'-bifuran-5-yl}-3-hydroxy-4-methyl-5-oxo-2-octanyl]-3,5-dimethyltetrahy dro-2H-pyran-2-yl}ethanperoxosäure [German] [ACD/IUPAC Name]
2H-Pyran-2-ethaneperoxoic acid, 6-[(1S,2S,3S,5R)-5-[(2S,2'R,3'R,4S,5'S)-5'-ethyloctahydro-2'-hydroxy-5'-[(1S)-1-hydroxyethyl]-2,3',4-trimethyl[2,2'-bifuran]-5-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]te trahydro-3,5-dimethyl-, (2S,3R,5S,6S)- [ACD/Index Name]
Acide {(2S,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-{(2S,2'R,3'R,4S,5'S)-5'-éthyl-2'-hydroxy-5'-[(1S)-1-hydroxyéthyl]-2,3',4-triméthyloctahydro-2,2'-bifuran-5-yl}-3-hydroxy-4-méthyl-5-oxo-2-octanyl]-3,5-diméthylt étrahydro-2H-pyran-2-yl}éthaneperoxoïque [French] [ACD/IUPAC Name]
20-De(1-hydroxypropyl)-20-(1-hydroxyethyl)lysocellin
97671-95-9 [RN]
Antibiotic X-14889C
Lysocellin, 20-de(1-hydroxypropyl)-20-(1-hydroxyethyl)-
X 14889C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 714.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.3±6.0 kJ/mol
Flash Point: 215.1±29.2 °C
Index of Refraction: 1.496
Molar Refractivity: 161.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 450.85
ACD/KOC (pH 5.5): 2758.33
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 310.47
ACD/KOC (pH 7.4): 1899.47
Polar Surface Area: 152 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 552.7±3.0 cm3

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