ChemSpider 2D Image | (3S,6S,9S,13S,14aR)-9-Benzyl-6-ethyl-3-[(7R)-7-hydroxy-6-oxooctyl]-6,13-dimethyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone | C30H44N4O6

(3S,6S,9S,13S,14aR)-9-Benzyl-6-ethyl-3-[(7R)-7-hydroxy-6-oxooctyl]-6,13-dimethyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone

  • Molecular FormulaC30H44N4O6
  • Average mass556.694 Da
  • Monoisotopic mass556.326111 Da
  • ChemSpider ID8385143

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,6S,9S,13S,14aR)-9-Benzyl-6-ethyl-3-[(7R)-7-hydroxy-6-oxooctyl]-6,13-dimethyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-1,4,7,10-tetron [German] [ACD/IUPAC Name]
(3S,6S,9S,13S,14aR)-9-Benzyl-6-ethyl-3-[(7R)-7-hydroxy-6-oxooctyl]-6,13-dimethyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone [ACD/IUPAC Name]
(3S,6S,9S,13S,14aR)-9-Benzyl-6-éthyl-3-[(7R)-7-hydroxy-6-oxooctyl]-6,13-diméthyldécahydropyrrolo[1,2-a][1,4,7,10]tétraazacyclododécine-1,4,7,10-tétrone [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone, 6-ethyldecahydro-3-[(7R)-7-hydroxy-6-oxooctyl]-6,13-dimethyl-9-(phenylmethyl)-, (3S,6S,9S,13S,14aR)- [ACD/Index Name]
cis-(3S,6S,9S,13S,14aR)-9-benzyl-6-ethyl-3-((R)-7-hydroxy-6-oxooctyl)-6,13-dimethyldecahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
FR-235222
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL513595/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 856.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.4±3.0 kJ/mol
Flash Point: 471.9±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 150.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.98
ACD/KOC (pH 5.5): 76.07
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.98
ACD/KOC (pH 7.4): 76.07
Polar Surface Area: 145 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 456.9±5.0 cm3

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