ChemSpider 2D Image | 2,4-Pyrrolidinedione, 5-(2-amino-2-oxoethyl)-1-(2-O-beta-D-arabinopyranosyl-beta-D-xylopyranosyl)-3-[(2E,4E,6E,8E,10Z)-11-chloro-1-hydroxy-2,4,6,8,10-dodecapentaen-1-ylidene]-, (3Z,5S)- | C28H35ClN2O12

2,4-Pyrrolidinedione, 5-(2-amino-2-oxoethyl)-1-(2-O-β-D-arabinopyranosyl-β-D-xylopyranosyl)-3-[(2E,4E,6E,8E,10Z)-11-chloro-1-hydroxy-2,4,6,8,10-dodecapentaen-1-ylidene]-, (3Z,5S)-

  • Molecular FormulaC28H35ClN2O12
  • Average mass627.037 Da
  • Monoisotopic mass626.187866 Da
  • ChemSpider ID10182075

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2,4-Pyrrolidinedione, 5-(2-amino-2-oxoethyl)-1-(2-O-β-D-arabinopyranosyl-β-D-xylopyranosyl)-3-[(2E,4E,6E,8E,10Z)-11-chloro-1-hydroxy-2,4,6,8,10-dodecapentaen-1-ylidene]-, (3Z,5S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL449774/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 996.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.7±6.0 kJ/mol
Flash Point: 556.3±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 151.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.88
ACD/LogD (pH 5.5): -1.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.63
ACD/LogD (pH 7.4): -3.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 230 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 83.1±5.0 dyne/cm
Molar Volume: 408.4±5.0 cm3

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