ChemSpider 2D Image | (1R,3S,5S,8R,9S,11R,12R,17R,21R)-21-Hydroxy-8,13,13-trimethyl-4-methylene-5-{(1R)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-15-oxo-14,18,19-trioxapentacyclo[10.7.2.0~1,9~.0~3,8~.0~17,21~ ]henicos-11-yl acetate | C32H44O9

(1R,3S,5S,8R,9S,11R,12R,17R,21R)-21-Hydroxy-8,13,13-trimethyl-4-methylene-5-{(1R)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-15-oxo-14,18,19-trioxapentacyclo[10.7.2.01,9.03,8.017,21 ]henicos-11-yl acetate

  • Molecular FormulaC32H44O9
  • Average mass572.686 Da
  • Monoisotopic mass572.298523 Da
  • ChemSpider ID24683883

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

Featured data source
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(1R,3S,5S,8R,9S,11R,12R,17R,21R)-21-Hydroxy-8,13,13-trimethyl-4-methylen-5-{(1R)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-15-oxo-14,18,19-trioxapentacyclo[10.7.2.01,9.03,8.017,21] henicos-11-yl-acetat [German] [ACD/IUPAC Name]
(1R,3S,5S,8R,9S,11R,12R,17R,21R)-21-Hydroxy-8,13,13-trimethyl-4-methylene-5-{(1R)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-15-oxo-14,18,19-trioxapentacyclo[10.7.2.01,9.03,8.017,21 ]henicos-11-yl acetate [ACD/IUPAC Name]
3H-5,6a-Epidioxybenz[1,2]azuleno[6,5-c]oxepin-3-one, 13-(acetyloxy)-9-[(1R)-1-[(2R)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]hexadecahydro-5a-hydroxy-1,1,11a-trimethyl-8-methylene-, (5R,5aR,6aR, 7aS,9S,11aR,11bS,13R,13aR)- [ACD/Index Name]
Acétate de (1R,3S,5S,8R,9S,11R,12R,17R,21R)-21-hydroxy-8,13,13-triméthyl-4-méthylène-5-{(1R)-1-[(2R)-5-méthyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]éthyl}-15-oxo-14,18,19-trioxapentacyclo[10.7.2.01,9.03, 8.017,21]hénicos-11-yle [French] [ACD/IUPAC Name]
longipedlactone K

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 686.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 115.2±6.0 kJ/mol
Flash Point: 216.2±25.0 °C
Index of Refraction: 1.568
Molar Refractivity: 147.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1232.95
ACD/KOC (pH 5.5): 5676.73
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1232.95
ACD/KOC (pH 7.4): 5676.72
Polar Surface Area: 118 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 451.1±5.0 cm3

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