ChemSpider 2D Image | 14-tert-butyl-19-[(4-tert-butylphenoxy)methyl]-2,3,5,6,8,9,19,20-octahydro-11H-12,16-(metheno)-1,4,7,10,18,21-benzohexaoxacyclotricosine-26(17H)-carboxylic acid | C38H50O9

14-tert-butyl-19-[(4-tert-butylphenoxy)methyl]-2,3,5,6,8,9,19,20-octahydro-11H-12,16-(metheno)-1,4,7,10,18,21-benzohexaoxacyclotricosine-26(17H)-carboxylic acid

  • Molecular FormulaC38H50O9
  • Average mass650.798 Da
  • Monoisotopic mass650.345459 Da
  • ChemSpider ID23234891

More details:

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

14-tert-butyl-19-[(4-tert-butylphenoxy)methyl]-2,3,5,6,8,9,19,20-octahydro-11H-12,16-(metheno)-1,4,7,10,18,21-benzohexaoxacyclotricosine-26(17H)-carboxylic acid
17H-12,16-Metheno-11H-1,4,7,10,18,21-benzohexaoxacyclotricosin-26-carboxylic acid, 14-(1,1-dimethylethyl)-19-[[4-(1,1-dimethylethyl)phenoxy]methyl]-2,3,5,6,8,9,19,20-octahydro- [ACD/Index Name]
26-(2-Methyl-2-propanyl)-4-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-3,6,13,16,19,22-hexaoxatricyclo[22.3.1.07,12]octacosa-1(28),7,9,11,24,26-hexaen-28-carbonsäure [German] [ACD/IUPAC Name]
26-(2-Methyl-2-propanyl)-4-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-3,6,13,16,19,22-hexaoxatricyclo[22.3.1.07,12]octacosa-1(28),7,9,11,24,26-hexaene-28-carboxylic acid [ACD/IUPAC Name]
Acide 26-(2-méthyl-2-propanyl)-4-{[4-(2-méthyl-2-propanyl)phénoxy]méthyl}-3,6,13,16,19,22-hexaoxatricyclo[22.3.1.07,12]octacosa-1(28),7,9,11,24,26-hexaène-28-carboxylique [French] [ACD/IUPAC Name]
26-tert-Butyl-4-(4-tert-butyl-phenoxymethyl)-3,6,13,16,19,22-hexaoxa-tricyclo[22.3.1.0*7,12*]octacosa-1(28),7(12),8,10,24,26-hexaene-28-carboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL350708/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 746.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 223.8±26.4 °C
Index of Refraction: 1.514
Molar Refractivity: 179.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 7.43
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 5054.81
ACD/KOC (pH 5.5): 5078.94
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 247.38
ACD/KOC (pH 7.4): 248.56
Polar Surface Area: 102 Å2
Polarizability: 71.2±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 596.0±3.0 cm3

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