Found 4 results

Search term: MF = 'C_{47}H_{82}N_{6}O_{6}'
ChemSpider 2D Image | (2S,2a'S,6''R,7S,7'R,8'S,8a'R)-7-Ethyl-6''-methyl-1',2',2a',3',3'',4,4'',5'',6'',7,8',8a'-dodecahydro-3H,5'H-dispiro[oxepine-2,4'-[5,6,8b]triazaacenaphthylene-7',2''-pyran]-8'-yl 19-[(4-amino-4-oxobut yl)(3-aminopropyl)amino]-19-oxononadecanoate | C47H82N6O6

(2S,2a'S,6''R,7S,7'R,8'S,8a'R)-7-Ethyl-6''-methyl-1',2',2a',3',3'',4,4'',5'',6'',7,8',8a'-dodecahydro-3H,5'H-dispiro[oxepine-2,4'-[5,6,8b]triazaacenaphthylene-7',2''-pyran]-8'-yl 19-[(4-amino-4-oxobut yl)(3-aminopropyl)amino]-19-oxononadecanoate

  • Molecular FormulaC47H82N6O6
  • Average mass827.191 Da
  • Monoisotopic mass826.629578 Da
  • ChemSpider ID9541306

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,2a'S,6''R,7S,7'R,8'S,8a'R)-7-Ethyl-6''-methyl-1',2',2a',3',3'',4,4'',5'',6'',7,8',8a'-dodecahydro-3H,5'H-dispiro[oxepine-2,4'-[5,6,8b]triazaacenaphthylene-7',2''-pyran]-8'-yl 19-[(4-amino-4-oxobut yl)(3-aminopropyl)amino]-19-oxononadecanoate [ACD/IUPAC Name]
Nonadecanoic acid, 19-[(4-amino-4-oxobutyl)(3-aminopropyl)amino]-19-oxo-, (2S,2a'S,6''R,7S,7'R,8'S,8a'R)-7-ethyl-1',2',2'a,3',3'',4,4'',5'',6'',7,8',8'a-dodecahydro-6''-methyldispiro[oxepin-2(3H),4'-[ 4H-5,6,8b]triazaacenaphthylene-7'(5'H),2''-[2H]pyran]-8'-yl ester [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: 908.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.1±3.0 kJ/mol
Flash Point: 503.1±37.1 °C
Index of Refraction: 1.587
Molar Refractivity: 231.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 4
ACD/LogP: 7.82
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 162 Å2
Polarizability: 91.8±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 689.1±7.0 cm3

Click to predict properties on the Chemicalize site


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