ChemSpider 2D Image | [(1S,4S,7R,8R,9R,12S,13S,14R,16S)-9,14-Dihydroxy-7-methyl-17-methylene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.0~1,13~.0~4,12~.0~8,12~]nonadec-7-yl]methyl acetate | C22H28O8

[(1S,4S,7R,8R,9R,12S,13S,14R,16S)-9,14-Dihydroxy-7-methyl-17-methylene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadec-7-yl]methyl acetate

  • Molecular FormulaC22H28O8
  • Average mass420.453 Da
  • Monoisotopic mass420.178406 Da
  • ChemSpider ID33823964

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

[(1S,4S,7R,8R,9R,12S,13S,14R,16S)-9,14-Dihydroxy-7-methyl-17-methylen-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadec-7-yl]methyl-acetat [German] [ACD/IUPAC Name]
[(1S,4S,7R,8R,9R,12S,13S,14R,16S)-9,14-Dihydroxy-7-methyl-17-methylene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadec-7-yl]methyl acetate [ACD/IUPAC Name]
5H-5a,8-Methano-11H-cyclohepta[c]furo[3,4-e][1]benzopyran-5,6(7H)-dione, 1-[(acetyloxy)methyl]decahydro-10,13-dihydroxy-1-methyl-7-methylene-, (1R,3aS,5aS,8S,10R,10aS,10bS,13R,13aR)- [ACD/Index Name]
Acétate de [(1S,4S,7R,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7-méthyl-17-méthylène-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadéc-7-yl]méthyle [French] [ACD/IUPAC Name]
83150-97-4 [RN]
Carpalasionin
MFCD28100606

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

Density: 1.4±0.1 g/cm3
Boiling Point: 655.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.6±6.0 kJ/mol
Flash Point: 229.9±25.0 °C
Index of Refraction: 1.595
Molar Refractivity: 101.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.85
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.85
Polar Surface Area: 119 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 299.5±5.0 cm3

Click to predict properties on the Chemicalize site


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