ChemSpider 2D Image | (3R,6S,9S)-3-[(S)-Hydroxy(phenyl)methyl]-6-isopropyl-4,9-dimethyl-3,4,6,7,9,10-hexahydro-1H-1,4,7,10-benzotetraazacyclotridecine-2,5,8,11-tetrone | C25H30N4O5

(3R,6S,9S)-3-[(S)-Hydroxy(phenyl)methyl]-6-isopropyl-4,9-dimethyl-3,4,6,7,9,10-hexahydro-1H-1,4,7,10-benzotetraazacyclotridecine-2,5,8,11-tetrone

  • Molecular FormulaC25H30N4O5
  • Average mass466.530 Da
  • Monoisotopic mass466.221619 Da
  • ChemSpider ID44210764

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,6S,9S)-3-[(S)-Hydroxy(phenyl)methyl]-6-isopropyl-4,9-dimethyl-3,4,6,7,9,10-hexahydro-1H-1,4,7,10-benzotetraazacyclotridecin-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3R,6S,9S)-3-[(S)-Hydroxy(phenyl)methyl]-6-isopropyl-4,9-dimethyl-3,4,6,7,9,10-hexahydro-1H-1,4,7,10-benzotetraazacyclotridecine-2,5,8,11-tetrone [ACD/IUPAC Name]
(3R,6S,9S)-3-[(S)-Hydroxy(phényl)méthyl]-6-isopropyl-4,9-diméthyl-3,4,6,7,9,10-hexahydro-1H-1,4,7,10-benzotétraazacyclotridécine-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
1H-1,4,7,10-Benzotetraazacyclotridecine-2,5,8,11-tetrone, 3,4,6,7,9,10-hexahydro-3-[(S)-hydroxyphenylmethyl]-4,9-dimethyl-6-(1-methylethyl)-, (3R,6S,9S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 834.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.2±3.0 kJ/mol
Flash Point: 458.7±34.3 °C
Index of Refraction: 1.547
Molar Refractivity: 125.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.94
ACD/KOC (pH 5.5): 55.85
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.94
ACD/KOC (pH 7.4): 55.85
Polar Surface Area: 128 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 394.2±3.0 cm3

Click to predict properties on the Chemicalize site


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