ChemSpider 2D Image | (1S,2S,5S,6S,10R,13S,14R,15S,18R,19S)-6-(3-Furyl)-10,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0~2,11~.0~5,10~.0~13,18~]nonadec-11-en-14-yl (2E)-3-pheny lacrylate | C36H40O10

(1S,2S,5S,6S,10R,13S,14R,15S,18R,19S)-6-(3-Furyl)-10,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl (2E)-3-pheny lacrylate

  • Molecular FormulaC36H40O10
  • Average mass632.697 Da
  • Monoisotopic mass632.262146 Da
  • ChemSpider ID23300830

  • 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

(1S,2S,5S,6S,10R,13S,14R,15S,18R,19S)-6-(3-Furyl)-10,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl (2E)-3-pheny lacrylate [ACD/IUPAC Name]
(1S,2S,5S,6S,10R,13S,14R,15S,18R,19S)-6-(3-Furyl)-10,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl-(2E)-3-pheny lacrylat [German] [ACD/IUPAC Name]
(2E)-3-Phénylacrylate de (1S,2S,5S,6S,10R,13S,14R,15S,18R,19S)-6-(3-furyl)-10,18-dihydroxy-19-(2-méthoxy-2-oxoéthyl)-1,5,15-triméthyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadéc -11-én-14-yle [French] [ACD/IUPAC Name]
(3S,4S,4aS,4bS,6aS,7R,10aR,12S,12aR,13R)-7-(furan-3-yl)-10a,12a-dihydroxy-4-(2-methoxy-2-oxoethyl)-3,4a,6a-trimethyl-9-oxo-3,4,4a,5,6,6a,7,9,10,10a,12,12a-dodecahydro-2H,4bH-3,12-methanoisochromeno[6,5-f]chromen-13-yl (2E)-3-phenylprop-2-enoate
3,12-Methano-2H,6H-naphtho[2,1-b:6,5-c']dipyran-4-acetic acid, 7-(3-furanyl)-3,4,4a,4b,5,6a,7,9,10,10a,12,12a-dodecahydro-10a,12a-dihydroxy-3,4a,6a-trimethyl-9-oxo-13-[[(2E)-1-oxo-3-phenyl-2-propen-1- yl]oxy]-, methyl ester, (3S,4S,4aS,4bS,6aS,7S,10aR,12S,12aR,13R)- [ACD/Index Name]
3,12-methano-2H,6H-naphtho[2,1-b:6,5-c']dipyran-4-acetic acid, 7-(3-furanyl)-3,4,4a,4b,5,6a,7,9,10,10a,12,12a-dodecahydro-10a,12a-dihydroxy-3,4a,6a-trimethyl-9-oxo-13-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]-, methyl ester, (3S,4S,4aS,4bS,6aS,7R,10aR,12S,12aR,13R)-
(1S,2S,5S,6R,10R,13S,14R,15S,18R,19S)-6-(furan-3-yl)-10,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl (2E)-3-phenylprop-2-enoate
(1S,2S,5S,6R,10R,13S,14R,15S,18R,19S)-6-(furan-3-yl)-10,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-14-yl (2E)-3-phenylprop-2-enoateNA
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL397637/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 768.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.4±3.0 kJ/mol
Flash Point: 418.6±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 164.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 871.14
ACD/KOC (pH 5.5): 4427.05
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 871.04
ACD/KOC (pH 7.4): 4426.53
Polar Surface Area: 142 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 460.4±5.0 cm3

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