ChemSpider 2D Image | Methyl (2R,3S,4R)-4-[(2R,5R,7S,8R,9S)-2-{(2S,2'S,3'R,5R,5'S)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-3'-methyloctahydro-2,2'-bifuran-5-yl}-9-hydroxy -2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoate | C37H64O11

Methyl (2R,3S,4R)-4-[(2R,5R,7S,8R,9S)-2-{(2S,2'S,3'R,5R,5'S)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-3'-methyloctahydro-2,2'-bifuran-5-yl}-9-hydroxy -2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoate

  • Molecular FormulaC37H64O11
  • Average mass684.898 Da
  • Monoisotopic mass684.444885 Da
  • ChemSpider ID154036

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(2R,3S,4R)-4-[(2R,5R,7S,8R,9S)-2-{(2S,2'S,3'R,5R,5'S)-2-Éthyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxyméthyl)-3,5-diméthyltétrahydro-2H-pyran-2-yl]-3'-méthyloctahydro-2,2'-bifuran-5-yl}-9-hydroxy-2,8-di méthyl-1,6-dioxaspiro[4.5]déc-7-yl]-3-méthoxy-2-méthylpentanoate de méthyle [French] [ACD/IUPAC Name]
1,6-Dioxaspiro[4.5]decane-7-butanoic acid, 2-[(2S,2'S,3'R,5R,5'S)-2-ethyloctahydro-3'-methyl-5'-[(2S,3S,5R,6R)-tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-pyran-2-yl][2,2'-bifuran]-5-yl]-9- ;hydroxy-β-methoxy-α,γ,2,8-tetramethyl-, methyl ester, (αR,βS,γR,2R,5R,7S,8R,9S)- [ACD/Index Name]
Methyl (2R,3S,4R)-4-[(2R,5R,7S,8R,9S)-2-{(2S,2'S,3'R,5R,5'S)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-3'-methyloctahydro-2,2'-bifuran-5-yl}-9-hydroxy -2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoate [ACD/IUPAC Name]
Methyl-(2R,3S,4R)-4-[(2R,5R,7S,8R,9S)-2-{(2S,2'S,3'R,5R,5'S)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-3'-methyloctahydro-2,2'-bifuran-5-yl}-9-hydroxy -2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoat [German] [ACD/IUPAC Name]
1,6-Dioxaspiro(4.5)decane-7-butyric acid, 2-(5-ethyltetrahydro-5-(tetrahydro-3-methyl-5-(tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2H-pyran-2-yl)-2-furyl)-2-furyl)-9-hydroxy-β-methoxy-α,γ,2,8-tetramethyl-, methyl ester
28636-21-7 [RN]
Monensin Methyl Ester
Monensin, methyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 752.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 125.1±6.0 kJ/mol
Flash Point: 221.8±26.4 °C
Index of Refraction: 1.535
Molar Refractivity: 179.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 584.36
ACD/KOC (pH 5.5): 3326.55
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 584.36
ACD/KOC (pH 7.4): 3326.53
Polar Surface Area: 142 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 577.5±5.0 cm3

Click to predict properties on the Chemicalize site


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