ChemSpider 2D Image | N-{(1R,3S,4R,6S,7R,8R,15R,16S,20S,21R)-4-[(Benzyloxy)methyl]-6-methoxy-21-[(4-methoxybenzyl)oxy]-18,18-dimethyl-2,5,9,13,17,19,22-heptaoxatetracyclo[13.6.1.0~3,8~.0~16,20~]docos-7-yl}acetamide (non-pr eferred name) | C36H49NO12

N-{(1R,3S,4R,6S,7R,8R,15R,16S,20S,21R)-4-[(Benzyloxy)methyl]-6-methoxy-21-[(4-methoxybenzyl)oxy]-18,18-dimethyl-2,5,9,13,17,19,22-heptaoxatetracyclo[13.6.1.03,8.016,20]docos-7-yl}acetamide (non-pr eferred name)

  • Molecular FormulaC36H49NO12
  • Average mass687.774 Da
  • Monoisotopic mass687.325500 Da
  • ChemSpider ID8898624

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

N-{(1R,3S,4R,6S,7R,8R,15R,16S,20S,21R)-4-[(Benzyloxy)methyl]-6-methoxy-21-[(4-methoxybenzyl)oxy]-18,18-dimethyl-2,5,9,13,17,19,22-heptaoxatetracyclo[13.6.1.03,8.016,20]docos-7-yl}acetamid (non-pre ;ferred name) [German] [ACD/IUPAC Name]
N-{(1R,3S,4R,6S,7R,8R,15R,16S,20S,21R)-4-[(Benzyloxy)methyl]-6-methoxy-21-[(4-methoxybenzyl)oxy]-18,18-dimethyl-2,5,9,13,17,19,22-heptaoxatetracyclo[13.6.1.03,8.016,20]docos-7-yl}acetamide (non-pr ;eferred name) [ACD/IUPAC Name]
N-{(1R,3S,4R,6S,7R,8R,15R,16S,20S,21R)-4-[(Benzyloxy)méthyl]-6-méthoxy-21-[(4-méthoxybenzyl)oxy]-18,18-diméthyl-2,5,9,13,17,19,22-heptaoxatétracyclo[13.6.1.03,8.016,20]docos-7-yl}acétamide (non-pr ;eferred name) [French] [ACD/IUPAC 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: 804.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.0±3.0 kJ/mol
Flash Point: 440.6±34.3 °C
Index of Refraction: 1.570
Molar Refractivity: 177.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8637.66
ACD/KOC (pH 5.5): 22869.80
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8637.66
ACD/KOC (pH 7.4): 22869.80
Polar Surface Area: 131 Å2
Polarizability: 70.2±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 539.8±5.0 cm3

Click to predict properties on the Chemicalize site


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