ChemSpider 2D Image | (1S,3R,5S,6R,7E,13E,15E,17E,19E,21S,23R,24S,25R)-1,3,5,21,25-Pentahydroxy-6-methoxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid | C29H42O11

(1S,3R,5S,6R,7E,13E,15E,17E,19E,21S,23R,24S,25R)-1,3,5,21,25-Pentahydroxy-6-methoxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid

  • Molecular FormulaC29H42O11
  • Average mass566.637 Da
  • Monoisotopic mass566.272705 Da
  • ChemSpider ID8849858

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(1S,3R,5S,6R,7E,13E,15E,17E,19E,21S,23R,24S,25R)-1,3,5,21,25-Pentahydroxy-6-methoxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaen-24-carbonsäure [German] [ACD/IUPAC Name]
(1S,3R,5S,6R,7E,13E,15E,17E,19E,21S,23R,24S,25R)-1,3,5,21,25-Pentahydroxy-6-methoxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid [ACD/IUPAC Name]
10,27-Dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid, 1,3,5,21,25-pentahydroxy-6-methoxy-11,12-dimethyl-9-oxo-, (1S,3R,5S,6R,7E,13E,15E,17E,19E,21S,23R,24S,25R)- [ACD/Index Name]
Acide (1S,3R,5S,6R,7E,13E,15E,17E,19E,21S,23R,24S,25R)-1,3,5,21,25-pentahydroxy-6-méthoxy-11,12-diméthyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaène-24-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 852.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.8±6.0 kJ/mol
Flash Point: 274.8±27.8 °C
Index of Refraction: 1.590
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 0.99
ACD/LogD (pH 5.5): -1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 433.2±5.0 cm3

Click to predict properties on the Chemicalize site


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