ChemSpider 2D Image | (4R,5S,6S,7R)-5,6-Dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-4,7-bis(4-methoxybenzyl)-1,3-diazepan-2-one | C37H42N2O7

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

  • Molecular FormulaC37H42N2O7
  • Average mass626.739 Da
  • Monoisotopic mass626.299194 Da
  • ChemSpider ID406709

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,5S,6S,7R)-5,6-Dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-4,7-bis(4-methoxybenzyl)-1,3-diazepan-2-on [German] [ACD/IUPAC Name]
(4R,5S,6S,7R)-5,6-Dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-4,7-bis(4-methoxybenzyl)-1,3-diazepan-2-one [ACD/IUPAC Name]
(4R,5S,6S,7R)-5,6-Dihydroxy-1,3-bis[4-(hydroxyméthyl)benzyl]-4,7-bis(4-méthoxybenzyl)-1,3-diazépan-2-one [French] [ACD/IUPAC Name]
2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis[(4-methoxyphenyl)methyl]-, (4R,5S,6S,7R)- [ACD/Index Name]
(4R,5S,6S,7R)-5,6-Dihydroxy-1,3-bis-(4-hydroxymethyl-benzyl)-4,7-bis-(4-methoxy-benzyl)-[1,3]diazepan-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL444047/
Substituted Cyclic Urea 68

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

AIDS031648 [DBID]
AIDS-031648 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 843.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.4±3.0 kJ/mol
Flash Point: 463.7±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 176.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 994.91
ACD/KOC (pH 5.5): 4868.70
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 994.91
ACD/KOC (pH 7.4): 4868.70
Polar Surface Area: 123 Å2
Polarizability: 69.9±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 485.6±3.0 cm3

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