ChemSpider 2D Image | (3R,6R,9R,13S)-9-Benzyl-13-[(2S)-2-hexanyl]-3-isobutyl-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone | C27H41N3O5

(3R,6R,9R,13S)-9-Benzyl-13-[(2S)-2-hexanyl]-3-isobutyl-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

  • Molecular FormulaC27H41N3O5
  • Average mass487.632 Da
  • Monoisotopic mass487.304626 Da
  • ChemSpider ID24715251

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3R,6R,9R,13S)-9-Benzyl-13-[(2S)-2-hexanyl]-3-isobutyl-6-methyl-1-oxa-4,7,10-triazacyclotridecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3R,6R,9R,13S)-9-Benzyl-13-[(2S)-2-hexanyl]-3-isobutyl-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(3R,6R,9R,13S)-9-Benzyl-13-[(2S)-2-hexanyl]-3-isobutyl-6-méthyl-1-oxa-4,7,10-triazacyclotridécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
1-Oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone, 6-methyl-13-[(1S)-1-methylpentyl]-3-(2-methylpropyl)-9-(phenylmethyl)-, (3R,6R,9R,13S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL513885/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 777.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 424.1±32.9 °C
Index of Refraction: 1.486
Molar Refractivity: 133.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.57
ACD/KOC (pH 5.5): 762.11
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.57
ACD/KOC (pH 7.4): 762.11
Polar Surface Area: 114 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 466.6±3.0 cm3

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