ChemSpider 2D Image | [(2R,3S,4R,5R,10S)-5,10-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-3-phenyl-2,3,4,5-tetrahydro-2,5-methano-1-benzoxepin-4-yl][(2S)-2-methoxypyrrolidin-1-yl]methanone | C32H35NO8

[(2R,3S,4R,5R,10S)-5,10-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-3-phenyl-2,3,4,5-tetrahydro-2,5-methano-1-benzoxepin-4-yl][(2S)-2-methoxypyrrolidin-1-yl]methanone

  • Molecular FormulaC32H35NO8
  • Average mass561.622 Da
  • Monoisotopic mass561.236267 Da
  • ChemSpider ID23292564

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

[(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][(2S)-2-methoxy-1-pyrrolidinyl]methanon [German] [ACD/IUPAC Name]
[(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][(2S)-2-methoxy-1-pyrrolidinyl]methanone [ACD/IUPAC Name]
[(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][(2S)-2-méthoxy-1-pyrrolidinyl]méthanone [French] [ACD/IUPAC Name]
[(2R,3S,4R,5R,10S)-5,10-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-3-phenyl-2,3,4,5-tetrahydro-2,5-methano-1-benzoxepin-4-yl][(2S)-2-methoxypyrrolidin-1-yl]methanone
Methanone, [(2S)-2-methoxy-1-pyrrolidinyl][(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]- [ACD/Index Name]
(-)-rel-(2R,3S,4R,5R,10S,20S)-1-[2,3,4,5,-tetrahydro-5,10-dihydroxy-2-(4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,5-methano-1-benzoxepin-4-carbonyl]-2-methoxypyrrolidine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL396241/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 740.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.3±3.0 kJ/mol
Flash Point: 401.6±32.9 °C
Index of Refraction: 1.657
Molar Refractivity: 150.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.10
ACD/KOC (pH 5.5): 765.91
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.10
ACD/KOC (pH 7.4): 765.89
Polar Surface Area: 107 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 66.3±5.0 dyne/cm
Molar Volume: 409.5±5.0 cm3

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