ChemSpider 2D Image | (4R,5S,6S,7R)-4,7-Bis(cyclohexylmethyl)-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one | C35H50N2O5

(4R,5S,6S,7R)-4,7-Bis(cyclohexylmethyl)-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one

  • Molecular FormulaC35H50N2O5
  • Average mass578.782 Da
  • Monoisotopic mass578.371948 Da
  • ChemSpider ID406704

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,5S,6S,7R)-4,7-Bis(cyclohexylmethyl)-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-on [German] [ACD/IUPAC Name]
(4R,5S,6S,7R)-4,7-Bis(cyclohexylmethyl)-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one [ACD/IUPAC Name]
(4R,5S,6S,7R)-4,7-Bis(cyclohexylméthyl)-5,6-dihydroxy-1,3-bis[4-(hydroxyméthyl)benzyl]-1,3-diazépan-2-one [French] [ACD/IUPAC Name]
2H-1,3-Diazepin-2-one, 4,7-bis(cyclohexylmethyl)hexahydro-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-, (4R,5S,6S,7R)- [ACD/Index Name]
(4R,5S,6S,7R)-4,7-Bis-cyclohexylmethyl-5,6-dihydroxy-1,3-bis-(4-hydroxymethyl-benzyl)-[1,3]diazepan-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL308695/
Substituted Cyclic Urea 63

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

AIDS031643 [DBID]
AIDS-031643 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 779.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 425.1±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 165.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5945.90
ACD/KOC (pH 5.5): 17505.60
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5945.90
ACD/KOC (pH 7.4): 17505.60
Polar Surface Area: 104 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 481.2±3.0 cm3

Click to predict properties on the Chemicalize site


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