ChemSpider 2D Image | (2E)-N-[(2S)-1-{[(1R,9R,10S,11R,12S)-1,12-Dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-trien-11-yl]carbonyl}-2-pyrrolidinyl]-2-methyl-2-butenamide | C36H40N2O8

(2E)-N-[(2S)-1-{[(1R,9R,10S,11R,12S)-1,12-Dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]carbonyl}-2-pyrrolidinyl]-2-methyl-2-butenamide

  • Molecular FormulaC36H40N2O8
  • Average mass628.711 Da
  • Monoisotopic mass628.278442 Da
  • ChemSpider ID9976781

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2E)-N-[(2S)-1-{[(1R,9R,10S,11R,12S)-1,12-Dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]carbonyl}-2-pyrrolidinyl]-2-methyl-2-butenamid [German] [ACD/IUPAC Name]
(2E)-N-[(2S)-1-{[(1R,9R,10S,11R,12S)-1,12-Dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]carbonyl}-2-pyrrolidinyl]-2-methyl-2-butenamide [ACD/IUPAC Name]
(2E)-N-[(2S)-1-{[(1R,9R,10S,11R,12S)-1,12-Dihydroxy-3,5-diméthoxy-9-(4-méthoxyphényl)-10-phényl-8-oxatricyclo[7.2.1.02,7]dodéca-2,4,6-trién-11-yl]carbonyl}-2-pyrrolidinyl]-2-méthyl-2-buténamide [French] [ACD/IUPAC Name]
2-Butenamide, 2-methyl-N-[(2S)-1-[[(2R,3S,4R,5R,10S)-2,3,4,5-tetrahydro-5,10-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-3-phenyl-2,5-methano-1-benzoxepin-4-yl]carbonyl]-2-pyrrolidinyl]-, (2E)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 847.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.1±3.0 kJ/mol
Flash Point: 466.5±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 170.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 155.18
ACD/KOC (pH 5.5): 1287.67
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 155.17
ACD/KOC (pH 7.4): 1287.63
Polar Surface Area: 127 Å2
Polarizability: 67.7±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 465.0±5.0 cm3

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