ChemSpider 2D Image | (1S,2R,5R,6R,11R,12R,13S,14R,16S)-6-(3-Furyl)-11,12-dihydroxy-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 (2E)-2-methyl-2-bute noate | C32H40O10

(1S,2R,5R,6R,11R,12R,13S,14R,16S)-6-(3-Furyl)-11,12-dihydroxy-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 (2E)-2-methyl-2-bute noate

  • Molecular FormulaC32H40O10
  • Average mass584.654 Da
  • Monoisotopic mass584.262146 Da
  • ChemSpider ID29213901

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2R,5R,6R,11R,12R,13S,14R,16S)-6-(3-Furyl)-11,12-dihydroxy-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 (2E)-2-methyl-2-bute noate [ACD/IUPAC Name]
(1S,2R,5R,6R,11R,12R,13S,14R,16S)-6-(3-Furyl)-11,12-dihydroxy-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-(2E)-2-methyl-2-bute noat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1S,2R,5R,6R,11R,12R,13S,14R,16S)-6-(3-furyl)-11,12-dihydroxy-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-12,12a-dihydroxy-4a,7,9,9-tetramethyl-10-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy] -2,13-dioxo-, methyl ester, (4R,4aR,6aR,7S,8S,10R,11S,12R,12aR)- [ACD/Index Name]
30a-hydroxyl xylogranatin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 697.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 375.3±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 148.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1014.87
ACD/KOC (pH 5.5): 4938.42
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1014.84
ACD/KOC (pH 7.4): 4938.30
Polar Surface Area: 150 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 444.1±5.0 cm3

Click to predict properties on the Chemicalize site


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