ChemSpider 2D Image | bengamide H | C31H56N2O8

bengamide H

  • Molecular FormulaC31H56N2O8
  • Average mass584.785 Da
  • Monoisotopic mass584.403687 Da
  • ChemSpider ID10282312

  • 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

(3S,6S)-1-Methyl-7-oxo-6-{[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methyl-6-nonenoyl]amino}-3-azepanyl tridecanoate [ACD/IUPAC Name]
(3S,6S)-1-Methyl-7-oxo-6-{[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methyl-6-nonenoyl]amino}-3-azepanyl-tridecanoat [German] [ACD/IUPAC Name]
bengamide H
Tridécanoate de (3S,6S)-1-méthyl-7-oxo-6-{[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-méthoxy-8-méthyl-6-nonenoyl]amino}-3-azépanyle [French] [ACD/IUPAC Name]
(3S,6S)-1-methyl-7-oxo-6-{[(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino}azepan-3-yl tridecanoate (non-preferred name)
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464530/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 766.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.3±6.0 kJ/mol
Flash Point: 417.3±32.9 °C
Index of Refraction: 1.522
Molar Refractivity: 159.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4765.74
ACD/KOC (pH 5.5): 14941.66
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4765.69
ACD/KOC (pH 7.4): 14941.48
Polar Surface Area: 146 Å2
Polarizability: 63.1±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 522.0±5.0 cm3

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