ChemSpider 2D Image | (1R,9R,10R,12S)-1-Hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-({(2S)-2-[(2-methylbutanoyl)amino]-1-pyrrolidinyl}carbonyl)-10-phenyl-8-oxatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-trien-12-yl acetate | C38H44N2O9

(1R,9R,10R,12S)-1-Hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-({(2S)-2-[(2-methylbutanoyl)amino]-1-pyrrolidinyl}carbonyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl acetate

  • Molecular FormulaC38H44N2O9
  • Average mass672.764 Da
  • Monoisotopic mass672.304688 Da
  • ChemSpider ID9182081

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(1R,9R,10R,12S)-1-Hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-({(2S)-2-[(2-methylbutanoyl)amino]-1-pyrrolidinyl}carbonyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl acetate [ACD/IUPAC Name]
(1R,9R,10R,12S)-1-Hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-({(2S)-2-[(2-methylbutanoyl)amino]-1-pyrrolidinyl}carbonyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1R,9R,10R,12S)-1-hydroxy-3,5-diméthoxy-9-(4-méthoxyphényl)-11-({(2S)-2-[(2-méthylbutanoyl)amino]-1-pyrrolidinyl}carbonyl)-10-phényl-8-oxatricyclo[7.2.1.02,7]dodéca-2,4,6-trién-12-yle [French] [ACD/IUPAC Name]
Butanamide, N-[(2S)-1-[[(2R,3R,5R,10S)-10-(acetyloxy)-2,3,4,5-tetrahydro-5-hydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-3-phenyl-2,5-methano-1-benzoxepin-4-yl]carbonyl]-2-pyrrolidinyl]-2-methyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 846.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.9±3.0 kJ/mol
Flash Point: 465.9±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 180.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 349.85
ACD/KOC (pH 5.5): 2304.15
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 349.83
ACD/KOC (pH 7.4): 2304.04
Polar Surface Area: 133 Å2
Polarizability: 71.6±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 509.9±5.0 cm3

Click to predict properties on the Chemicalize site


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