ChemSpider 2D Image | (1S,2R,5R,6R,11R,13S,14R,16S)-6-(3-Furyl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0~2,11~.0~5,10~]heptadec-9-en-14-yl 2-methylbutanoate | C32H42O9

(1S,2R,5R,6R,11R,13S,14R,16S)-6-(3-Furyl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl 2-methylbutanoate

  • Molecular FormulaC32H42O9
  • Average mass570.670 Da
  • Monoisotopic mass570.282898 Da
  • ChemSpider ID30770866

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1S,2R,5R,6R,11R,13S,14R,16S)-6-(3-Furyl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl 2-methylbutanoate [ACD/IUPAC Name]
(1S,2R,5R,6R,11R,13S,14R,16S)-6-(3-Furyl)-11-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
2-Méthylbutanoate de (1S,2R,5R,6R,11R,13S,14R,16S)-6-(3-furyl)-11-hydroxy-16-(2-méthoxy-2-oxoéthyl)-1,5,15,15-tétraméthyl-8,17-dioxo-7-oxatétracyclo[11.3.1.02,11.05,10]heptadéc-9-én-14-yle [French] [ACD/IUPAC Name]
7,11-Methano-2H-cycloocta[3,4]benzo[1,2-c]pyran-8-acetic acid, 4-(3-furanyl)-4,4a,5,6,6a,7,8,9,10,11,12,12a-dodecahydro-12a-hydroxy-4a,7,9,9-tetramethyl-10-(2-methyl-1-oxobutoxy)-2,13-dioxo-, methyl e ster, (4R,4aR,6aR,7S,8S,10R,11S,12aR)- [ACD/Index Name]
xylomexicanin B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 671.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 359.9±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 147.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1768.75
ACD/KOC (pH 5.5): 7349.83
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1768.74
ACD/KOC (pH 7.4): 7349.80
Polar Surface Area: 129 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 453.7±5.0 cm3

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