ChemSpider 2D Image | (5aS,6R,9S,9aS)-9-Hydroxy-9-[({(2E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-isopropyl-2-cyclohexen-1-yl]-2-propenoyl}oxy)methyl]-6-isopropyl-1-oxo-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4- carboxylic acid | C29H42O9

(5aS,6R,9S,9aS)-9-Hydroxy-9-[({(2E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-isopropyl-2-cyclohexen-1-yl]-2-propenoyl}oxy)methyl]-6-isopropyl-1-oxo-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4- carboxylic acid

  • Molecular FormulaC29H42O9
  • Average mass534.638 Da
  • Monoisotopic mass534.282898 Da
  • ChemSpider ID129187084

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(5aS,6R,9S,9aS)-9-Hydroxy-9-[({(2E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-isopropyl-2-cyclohexen-1-yl]-2-propenoyl}oxy)methyl]-6-isopropyl-1-oxo-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepin-4-c arbonsäure [German] [ACD/IUPAC Name]
(5aS,6R,9S,9aS)-9-Hydroxy-9-[({(2E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-isopropyl-2-cyclohexen-1-yl]-2-propenoyl}oxy)methyl]-6-isopropyl-1-oxo-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4- carboxylic acid [ACD/IUPAC Name]
2-Benzoxepin-4-carboxylic acid, 1,3,5a,6,7,8,9,9a-octahydro-9-hydroxy-9-[[[(2E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-(1-methylethyl)-2-cyclohexen-1-yl]-1-oxo-2-propen-1-yl]oxy]methyl]-6-(1 -methylethyl)-1-oxo-, (5aS,6R,9S,9aS)- [ACD/Index Name]
Acide (5aS,6R,9S,9aS)-9-hydroxy-9-[({(2E)-2-(hydroxyméthyl)-3-[(1R,6R)-3-(hydroxyméthyl)-6-isopropyl-2-cyclohexén-1-yl]-2-propenoyl}oxy)méthyl]-6-isopropyl-1-oxo-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxép ine-4-carboxylique [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4459742/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 744.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.9±6.0 kJ/mol
Flash Point: 240.1±26.4 °C
Index of Refraction: 1.569
Molar Refractivity: 140.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 7.99
ACD/KOC (pH 5.5): 42.94
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.22
Polar Surface Area: 151 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 428.9±3.0 cm3

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