ChemSpider 2D Image | (2R)-N-[(2S)-1-{[(1R,9R,10R,11S,12S)-1,12-Dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-trien-10-yl]carbonyl}-2-pyrrolidinyl]-2-hydroxy-2-methylbutanami de | C36H42N2O9

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

  • Molecular FormulaC36H42N2O9
  • Average mass646.727 Da
  • Monoisotopic mass646.289001 Da
  • ChemSpider ID24712009

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R)-N-[(2S)-1-{[(1R,9R,10R,11S,12S)-1,12-Dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]carbonyl}-2-pyrrolidinyl]-2-hydroxy-2-methylbutanami d [German] [ACD/IUPAC Name]
(2R)-N-[(2S)-1-{[(1R,9R,10R,11S,12S)-1,12-Dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]carbonyl}-2-pyrrolidinyl]-2-hydroxy-2-methylbutanami de [ACD/IUPAC Name]
(2R)-N-[(2S)-1-{[(1R,9R,10R,11S,12S)-1,12-Dihydroxy-3,5-diméthoxy-9-(4-méthoxyphényl)-11-phényl-8-oxatricyclo[7.2.1.02,7]dodéca-2,4,6-trién-10-yl]carbonyl}-2-pyrrolidinyl]-2-hydroxy-2-méthylbutanami de [French] [ACD/IUPAC Name]
Butanamide, 2-hydroxy-2-methyl-N-[(2S)-1-[[(2R,3R,4S,5R,10S)-2,3,4,5-tetrahydro-5,10-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-4-phenyl-2,5-methano-1-benzoxepin-3-yl]carbonyl]-2-pyrrolidinyl]-, (2R) - [ACD/Index Name]
269739-78-8 [RN]
Aglaxiflorin D
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL506039/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 866.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.9±3.0 kJ/mol
Flash Point: 477.7±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 172.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.03
ACD/KOC (pH 5.5): 1006.73
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.02
ACD/KOC (pH 7.4): 1006.70
Polar Surface Area: 147 Å2
Polarizability: 68.4±0.5 10-24cm3
Surface Tension: 69.4±5.0 dyne/cm
Molar Volume: 469.4±5.0 cm3

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