ChemSpider 2D Image | (2S,3R,4S)-3-Hydroxy-4-[(2S,5R,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]-2-methylpentanoic acid | C34H58O11

(2S,3R,4S)-3-Hydroxy-4-[(2S,5R,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]-2-methylpentanoic acid

  • Molecular FormulaC34H58O11
  • Average mass642.818 Da
  • Monoisotopic mass642.397888 Da
  • ChemSpider ID169006

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(2S,3R,4S)-3-Hydroxy-4-[(2S,5R,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]-2-methylpentanoic acid [ACD/IUPAC Name]
(2S,3R,4S)-3-Hydroxy-4-[(2S,5R,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]-2-methylpentansäure [German] [ACD/IUPAC Name]
1,6-Dioxaspiro[4.5]decane-7-butanoic acid, β,9-dihydroxy-α,γ,2,8-tetramethyl-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-dime
 thyl-2H-pyran-2-yl][2,2'-bifuran]-5-yl]-, (αS,βR,γS,2S,5R,7S,8R,9S)- [ACD/Index Name]
Acide (2S,3R,4S)-3-hydroxy-4-[(2S,5R,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-diméthyl-1,6-dioxaspiro[4.5]déc-7-yl]-2-méthylpentanoïque [French] [ACD/IUPAC Name]
(2S,3R,4S)-3-HYDROXY-4-[(2S,5R,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-DIMETHYLOXAN-2-YL]-2,3'-DIMETHYL-[2,2'-BIOXOLANE]-5-YL]-2,8-DIMETHYL-1,6-DIOXASPIRO[4.5]DECAN-7-YL]-2-METHYLPENTANOIC ACID
109345-56-4 [RN]
3-O-Demethylmonensin B
3-O-DemethylmonensinB

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

Density: 1.3±0.1 g/cm3
Boiling Point: 773.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.4±6.0 kJ/mol
Flash Point: 236.3±26.4 °C
Index of Refraction: 1.560
Molar Refractivity: 165.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 16.98
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 512.0±5.0 cm3

Click to predict properties on the Chemicalize site


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