ChemSpider 2D Image | (1R,2R,5R,6R,11R,13R,14R,15R,17S,18S)-6-(3-Furyl)-11,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0~2,11~.0~5,10~.0~13,17~]octadec-9-en-14-yl (2E)-2-methyl-2-bu tenoate | C32H40O9

(1R,2R,5R,6R,11R,13R,14R,15R,17S,18S)-6-(3-Furyl)-11,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-9-en-14-yl (2E)-2-methyl-2-bu tenoate

  • Molecular FormulaC32H40O9
  • Average mass568.655 Da
  • Monoisotopic mass568.267212 Da
  • ChemSpider ID29213902

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,2R,5R,6R,11R,13R,14R,15R,17S,18S)-6-(3-Furyl)-11,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-9-en-14-yl (2E)-2-methyl-2-bu tenoate [ACD/IUPAC Name]
(1R,2R,5R,6R,11R,13R,14R,15R,17S,18S)-6-(3-Furyl)-11,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-9-en-14-yl-(2E)-2-methyl-2-bu tenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1R,2R,5R,6R,11R,13R,14R,15R,17S,18S)-6-(3-furyl)-11,17-dihydroxy-18-(2-méthoxy-2-oxoéthyl)-1,5,15-triméthyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadéc- 9-én-14-yle [French] [ACD/IUPAC Name]
6,8-Methanocyclopenta[5,6]naphtho[2,1-c]pyran-9-acetic acid, 1-(3-furanyl)-1,3,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4b,6a-dihydroxy-8,9a,11a-trimethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]o xy]-3-oxo-, methyl ester, (1R,4bR,6R,6aS,8R,9S,9aR,9bR,11aR,12R)- [ACD/Index Name]
xylogranatin E2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 682.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 366.4±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 146.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 621.19
ACD/KOC (pH 5.5): 3475.31
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 621.19
ACD/KOC (pH 7.4): 3475.29
Polar Surface Area: 133 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 428.3±5.0 cm3

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