ChemSpider 2D Image | 16,17-diacetoxy-9,13-deacetoxyxenicin 4 | C28H38O9

16,17-diacetoxy-9,13-deacetoxyxenicin 4

  • Molecular FormulaC28H38O9
  • Average mass518.596 Da
  • Monoisotopic mass518.251587 Da
  • ChemSpider ID23076791

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1S)-5-Acetoxy-4-(acetoxymethyl)-1-[(1R,4aS,11aR)-1-acetoxy-7-methyl-11-methylen-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl]-3-penten-1-yl-acetat [German] [ACD/IUPAC Name]
(1S)-5-Acetoxy-4-(acetoxymethyl)-1-[(1R,4aS,11aR)-1-acetoxy-7-methyl-11-methylene-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl]-3-penten-1-yl acetate [ACD/IUPAC Name]
16,17-diacetoxy-9,13-deacetoxyxenicin 4
2-Pentene-1,5-diol, 2-[(acetyloxy)methyl]-5-[(1R,4aS,11aR)-1-(acetyloxy)-1,4a,5,6,9,10,11,11a-octahydro-7-methyl-11-methylenecyclonona[c]pyran-4-yl]-, diacetate, (5S)- [ACD/Index Name]
Acétate de (1S)-5-acétoxy-4-(acétoxyméthyl)-1-[(1R,4aS,11aR)-1-acétoxy-7-méthyl-11-méthylène-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl]-3-pentén-1-yle [French] [ACD/IUPAC Name]
16,17-diacetoxy-9,13-deacetoxyxenicin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 596.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 249.8±30.2 °C
Index of Refraction: 1.522
Molar Refractivity: 135.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1131.66
ACD/KOC (pH 5.5): 5338.85
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1131.66
ACD/KOC (pH 7.4): 5338.85
Polar Surface Area: 114 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 443.8±5.0 cm3

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