ChemSpider 2D Image | (5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[3-(4-pyridinyl)propanoyl]-1,2,4-triazepan-3-one | C35H38N4O7

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

  • Molecular FormulaC35H38N4O7
  • Average mass626.699 Da
  • Monoisotopic mass626.274048 Da
  • ChemSpider ID4983466

  • 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-pyridinyl)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-pyridinyl)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-pyridinyl)propanoyl]-1,2,4-triazépan-3-one [French] [ACD/IUPAC Name]
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-[3-(pyridin-4-yl)propanoyl]-1,2,4-triazepan-3-one
3H-1,2,4-Triazepin-3-one, hexahydro-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-[1-oxo-3-(4-pyridinyl)propyl]-5-(phenylmethyl)-, (5R,6R)- [ACD/Index Name]
(5R,6R)-2,4-bis(4-hydroxy-3-methoxybenzyl)-5-benzyl-6-hydroxy-1-(3-(pyridin-4-yl)propanoyl)-1,2,4-triazepan-3-one
CHEMBL371085
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL371085/

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

AIDS342615 [DBID]
AIDS-342615 [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: 830.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.6±3.0 kJ/mol
Flash Point: 456.3±37.1 °C
Index of Refraction: 1.648
Molar Refractivity: 171.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 12.72
ACD/KOC (pH 5.5): 163.25
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.54
ACD/KOC (pH 7.4): 417.60
Polar Surface Area: 136 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 472.3±3.0 cm3

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