ChemSpider 2D Image | (1S,2R,3R,5S,8E,12S,13S)-17-{(1E)-3-[(1R,3aR,4R,7R)-7-(2-Hydroxy-2-propanyl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydro-1-azulenyl]-1-propen-1-yl}-4,4,8,12-tetramethyltetracyclo[11.2.2.0~2,12~.0~3,5~]hep tadeca-8,16-diene-14,15-dione | C39H56O3

(1S,2R,3R,5S,8E,12S,13S)-17-{(1E)-3-[(1R,3aR,4R,7R)-7-(2-Hydroxy-2-propanyl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydro-1-azulenyl]-1-propen-1-yl}-4,4,8,12-tetramethyltetracyclo[11.2.2.02,12.03,5]hep tadeca-8,16-diene-14,15-dione

  • Molecular FormulaC39H56O3
  • Average mass572.860 Da
  • Monoisotopic mass572.422974 Da
  • ChemSpider ID29355670

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1S,2R,3R,5S,8E,12S,13S)-17-{(1E)-3-[(1R,3aR,4R,7R)-7-(2-Hydroxy-2-propanyl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydro-1-azulenyl]-1-propen-1-yl}-4,4,8,12-tetramethyltetracyclo[11.2.2.02,12.03,5]hep tadeca-8,16-dien-14,15-dion [German] [ACD/IUPAC Name]
(1S,2R,3R,5S,8E,12S,13S)-17-{(1E)-3-[(1R,3aR,4R,7R)-7-(2-Hydroxy-2-propanyl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydro-1-azulenyl]-1-propen-1-yl}-4,4,8,12-tetramethyltetracyclo[11.2.2.02,12.03,5]hep tadeca-8,16-diene-14,15-dione [ACD/IUPAC Name]
(1S,2R,3R,5S,8E,12S,13S)-17-{(1E)-3-[(1R,3aR,4R,7R)-7-(2-Hydroxy-2-propanyl)-1,4-diméthyl-1,2,3,3a,4,5,6,7-octahydro-1-azulényl]-1-propén-1-yl}-4,4,8,12-tétraméthyltétracyclo[11.2.2.02,12.03,5]hep tadéca-8,16-diène-14,15-dione [French] [ACD/IUPAC Name]
8,11-Ethano-1H-benzo[a]cyclopropa[c]cyclodecene-12,13-dione, 1a,2,3,6,7,7a,8,11,11a,11b-decahydro-1,1,4,7a-tetramethyl-9-[(1E)-3-[(1R,3aR,4R,7R)-1,2,3,3a,4,5,6,7-octahydro-7-(1-hydroxy-1-methylethyl)- 1,4-dimethyl-1-azulenyl]-1-propen-1-yl]-, (1aS,4E,7aS,8S,11S,11aR,11bR)- [ACD/Index Name]
nudibaccatumone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 661.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.4±6.0 kJ/mol
Flash Point: 367.7±28.0 °C
Index of Refraction: 1.569
Molar Refractivity: 171.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 10.76
ACD/LogD (pH 5.5): 10.35
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.35
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 54 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 521.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement