ChemSpider 2D Image | (7R,10S,13S)-1'-[(2-Ethyl-4-methyl-1H-imidazol-5-yl)methyl]-13-[(1R)-1-hydroxyethyl]-7-isopropyl-10,11-dimethyl-6H,9H,12H,15H-spiro[17-oxa-5,8,11,14-tetraazabicyclo[16.3.1]docosa-1(22),18,20-triene-3, 4'-piperidine]-6,9,12,15-tetrone | C35H53N7O6

(7R,10S,13S)-1'-[(2-Ethyl-4-methyl-1H-imidazol-5-yl)methyl]-13-[(1R)-1-hydroxyethyl]-7-isopropyl-10,11-dimethyl-6H,9H,12H,15H-spiro[17-oxa-5,8,11,14-tetraazabicyclo[16.3.1]docosa-1(22),18,20-triene-3, 4'-piperidine]-6,9,12,15-tetrone

  • Molecular FormulaC35H53N7O6
  • Average mass667.839 Da
  • Monoisotopic mass667.405762 Da
  • ChemSpider ID62721881

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(7R,10S,13S)-1'-[(2-Ethyl-4-methyl-1H-imidazol-5-yl)methyl]-13-[(1R)-1-hydroxyethyl]-7-isopropyl-10,11-dimethyl-6H,9H,12H,15H-spiro[17-oxa-5,8,11,14-tetraazabicyclo[16.3.1]docosa-1(22),18,20-triene-3, 4'-piperidine]-6,9,12,15-tetrone [ACD/IUPAC Name]
Spiro[2-oxa-5,8,11,14-tetraazabicyclo[16.3.1]docosa-1(22),18,20-triene-16,4'-piperidine]-4,7,10,13-tetrone, 1'-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-6-[(1R)-1-hydroxyethyl]-8,9-dimethyl-12-(1-me thylethyl)-, (6S,9S,12R)- [ACD/Index Name]
(7R,10S,13S)-1'-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-13-[(1R)-1-hydroxyethyl]-7-isopropyl-10,11-dimethyl-6H,9H,12H,15H-spiro[17-oxa-5,8,11,14-tetraazabicyclo[16.3.1]docosa-1(22),18,20-triene-3,4'-piperidine]-6,9,12,15-tetrone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1004.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.5±3.0 kJ/mol
Flash Point: 561.0±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 181.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -0.88
ACD/LogD (pH 5.5): -3.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 72.1±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 533.8±5.0 cm3

Click to predict properties on the Chemicalize site


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