ChemSpider 2D Image | 3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXY-5-METHOXYBENZOYL)BENZOATE | C32H36N2O7

3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXY-5-METHOXYBENZOYL)BENZOATE

  • Molecular FormulaC32H36N2O7
  • Average mass560.637 Da
  • Monoisotopic mass560.252258 Da
  • ChemSpider ID395162

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,4R)-3-({3-[(2S)-2-Butanyl]-4-hydroxybenzoyl}amino)-4-azepanyl 4-(2-hydroxy-5-methoxybenzoyl)benzoate [ACD/IUPAC Name]
(3R,4R)-3-({3-[(2S)-2-Butanyl]-4-hydroxybenzoyl}amino)-4-azepanyl-4-(2-hydroxy-5-methoxybenzoyl)benzoat [German] [ACD/IUPAC Name]
3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXY-5-METHOXYBENZOYL)BENZOATE
4-(2-Hydroxy-5-méthoxybenzoyl)benzoate de (3R,4R)-3-({3-[(2S)-2-butanyl]-4-hydroxybenzoyl}amino)-4-azépanyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2-hydroxy-5-methoxybenzoyl)-, (3R,4R)-hexahydro-3-[[4-hydroxy-3-[(1S)-1-methylpropyl]benzoyl]amino]-1H-azepin-4-yl ester [ACD/Index Name]
AHI
B8L
BALANOL ANALOG 8
DESCARBOXY-NOR-N(ω)-HYDROXY-L-ARGININE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 743.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 403.3±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 153.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 11.25
ACD/KOC (pH 5.5): 28.16
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 171.10
ACD/KOC (pH 7.4): 428.33
Polar Surface Area: 134 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 429.4±5.0 cm3

Click to predict properties on the Chemicalize site


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