ChemSpider 2D Image | (3S,4S)-4-[(2S,7S,8R,9S)-9-Hydroxy-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}-2,8-dimethyl-1,6 -dioxaspiro[4.5]dec-7-yl]-3-methoxypentanoic acid | C34H58O11

(3S,4S)-4-[(2S,7S,8R,9S)-9-Hydroxy-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}-2,8-dimethyl-1,6 -dioxaspiro[4.5]dec-7-yl]-3-methoxypentanoic acid

  • Molecular FormulaC34H58O11
  • Average mass642.818 Da
  • Monoisotopic mass642.397888 Da
  • ChemSpider ID78442545

  • defined stereocentres - 15 of 16 defined stereocentres

More details:

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

(3S,4S)-4-[(2S,7S,8R,9S)-9-Hydroxy-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}-2,8-dimethyl-1,6 -dioxaspiro[4.5]dec-7-yl]-3-methoxypentanoic acid [ACD/IUPAC Name]
(3S,4S)-4-[(2S,7S,8R,9S)-9-Hydroxy-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}-2,8-dimethyl-1,6 -dioxaspiro[4.5]dec-7-yl]-3-methoxypentansäure [German] [ACD/IUPAC Name]
1,6-Dioxaspiro[4.5]decane-7-butanoic acid, 9-hydroxy-β-methoxy-γ,2,8-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-dimeth yl-2H-pyran-2-yl][2,2'-bifuran]-5-yl]-, (βS,γS,2S,7S,8R,9S)- [ACD/Index Name]
Acide (3S,4S)-4-[(2S,7S,8R,9S)-9-hydroxy-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}-2,8-diméth yl-1,6-dioxaspiro[4.5]déc-7-yl]-3-méthoxypentanoïque [French] [ACD/IUPAC Name]
2-Demethylmonensin B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 753.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 125.3±6.0 kJ/mol
Flash Point: 229.3±26.4 °C
Index of Refraction: 1.550
Molar Refractivity: 165.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 3.62
ACD/KOC (pH 5.5): 36.81
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 65.7±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 520.1±5.0 cm3

Click to predict properties on the Chemicalize site


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