ChemSpider 2D Image | (5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-one | C36H39N3O8

(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-one

  • Molecular FormulaC36H39N3O8
  • Average mass641.710 Da
  • Monoisotopic mass641.273743 Da
  • ChemSpider ID4449926

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-on [German] [ACD/IUPAC Name]
(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-one [ACD/IUPAC Name]
(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-méthoxybenzyl)-1-[3-(4-hydroxyphényl)propanoyl]-1,2,4-triazépan-3-one [French] [ACD/IUPAC Name]
3H-1,2,4-Triazepin-3-one, hexahydro-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-[3-(4-hydroxyphenyl)-1-oxopropyl]-5-(phenylmethyl)-, (5R,6R)- [ACD/Index Name]
AAU
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL444621/

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

AIDS342609 [DBID]
AIDS-342609 [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: 850.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.6±3.0 kJ/mol
Flash Point: 468.4±37.1 °C
Index of Refraction: 1.657
Molar Refractivity: 175.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.21
ACD/KOC (pH 5.5): 921.28
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.25
ACD/KOC (pH 7.4): 912.20
Polar Surface Area: 143 Å2
Polarizability: 69.7±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 477.5±3.0 cm3

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