ChemSpider 2D Image | (7S,10R,13S,16S,18aR)-10,16-Diisobutyl-7-isopropyl-13,17-dimethyl-7,8,10,11,13,14,16,17,19,20,21,22-dodecahydropyrido[2,1-o][1,4,7,10,13,16]benzohexaazacyclononadecine-6,9,12,15,18,24(5H,18aH)-hexone | C34H52N6O6

(7S,10R,13S,16S,18aR)-10,16-Diisobutyl-7-isopropyl-13,17-dimethyl-7,8,10,11,13,14,16,17,19,20,21,22-dodecahydropyrido[2,1-o][1,4,7,10,13,16]benzohexaazacyclononadecine-6,9,12,15,18,24(5H,18aH)-hexone

  • Molecular FormulaC34H52N6O6
  • Average mass640.813 Da
  • Monoisotopic mass640.394836 Da
  • ChemSpider ID35516825

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(7S,10R,13S,16S,18aR)-10,16-Diisobutyl-7-isopropyl-13,17-dimethyl-7,8,10,11,13,14,16,17,19,20,21,22-dodecahydropyrido[2,1-o][1,4,7,10,13,16]benzohexaazacyclononadecin-6,9,12,15,18,24(5H,18aH)-hexon [German] [ACD/IUPAC Name]
(7S,10R,13S,16S,18aR)-10,16-Diisobutyl-7-isopropyl-13,17-dimethyl-7,8,10,11,13,14,16,17,19,20,21,22-dodecahydropyrido[2,1-o][1,4,7,10,13,16]benzohexaazacyclononadecine-6,9,12,15,18,24(5H,18aH)-hexone [ACD/IUPAC Name]
(7S,10R,13S,16S,18aR)-10,16-Diisobutyl-7-isopropyl-13,17-diméthyl-7,8,10,11,13,14,16,17,19,20,21,22-dodécahydropyrido[2,1-o][1,4,7,10,13,16]benzohexaazacyclononadécine-6,9,12,15,18,24(5H,18aH)-hexone [French] [ACD/IUPAC Name]
Pyrido[2,1-o][1,4,7,10,13,16]benzohexaazacyclononadecine-6,9,12,15,18,24(5H,18aH)-hexone, 7,8,10,11,13,14,16,17,19,20,21,22-dodecahydro-13,17-dimethyl-7-(1-methylethyl)-10,16-bis(2-methylpropyl)-, (7S ,10R,13S,16S,18aR)- [ACD/Index Name]
Similanamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 944.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.5±3.0 kJ/mol
Flash Point: 524.8±34.3 °C
Index of Refraction: 1.569
Molar Refractivity: 175.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.01
ACD/KOC (pH 5.5): 218.25
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.01
ACD/KOC (pH 7.4): 218.25
Polar Surface Area: 157 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 535.1±5.0 cm3

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