ChemSpider 2D Image | (2E,6E,8S,9S,10R,11E,13R,14S,17R)-18-(2,6-Dioxo-4-piperidinyl)-9,13,17-trihydroxy-8-methoxy-10,12,14-trimethyl-15-oxo-2,6,11-octadecatrienoic acid | C27H41NO9

(2E,6E,8S,9S,10R,11E,13R,14S,17R)-18-(2,6-Dioxo-4-piperidinyl)-9,13,17-trihydroxy-8-methoxy-10,12,14-trimethyl-15-oxo-2,6,11-octadecatrienoic acid

  • Molecular FormulaC27H41NO9
  • Average mass523.616 Da
  • Monoisotopic mass523.278137 Da
  • ChemSpider ID23333238

  • 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

(2E,6E,8S,9S,10R,11E,13R,14S,17R)-18-(2,6-Dioxo-4-piperidinyl)-9,13,17-trihydroxy-8-methoxy-10,12,14-trimethyl-15-oxo-2,6,11-octadecatrienoic acid [ACD/IUPAC Name]
(2E,6E,8S,9S,10R,11E,13R,14S,17R)-18-(2,6-Dioxo-4-piperidinyl)-9,13,17-trihydroxy-8-methoxy-10,12,14-trimethyl-15-oxo-2,6,11-octadecatriensäure [German] [ACD/IUPAC Name]
2,6,11-Octadecatrienoic acid, 18-(2,6-dioxo-4-piperidinyl)-9,13,17-trihydroxy-8-methoxy-10,12,14-trimethyl-15-oxo-, (2E,6E,8S,9S,10R,11E,13R,14S,17R)- [ACD/Index Name]
Acide (2E,6E,8S,9S,10R,11E,13R,14S,17R)-18-(2,6-dioxo-4-pipéridinyl)-9,13,17-trihydroxy-8-méthoxy-10,12,14-triméthyl-15-oxo-2,6,11-octadécatriénoïque [French] [ACD/IUPAC Name]
(2E,6E,8S,9S,10R,11E,13R,14S,17R)-18-(2,6-dioxopiperidin-4-yl)-9,13,17-trihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid
(8S,9S,10R,13R,14S,17R)-18-(2,6-Dioxo-piperidin-4-yl)-9,13,17-trihydroxy-8-methoxy-10,12,14-trimethyl-15-oxo-octadeca-2,6,11-trienoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455725/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 774.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.5±6.0 kJ/mol
Flash Point: 422.2±32.9 °C
Index of Refraction: 1.537
Molar Refractivity: 136.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.16
ACD/LogD (pH 7.4): -1.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 170 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 436.7±3.0 cm3

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