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Search term: LZFGLWWNBKSJRY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2S,2a'S,6''R,7S,7'R,8a'R)-7-Ethyl-6''-methyl-1',2',2a',3',3'',4,4'',5'',6'',7,8',8a'-dodecahydro-3H,6'H-dispiro[oxepine-2,4'-[5,6,8b]triazaacenaphthylene-7',2''-pyran] | C21H33N3O2

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

  • Molecular FormulaC21H33N3O2
  • Average mass359.506 Da
  • Monoisotopic mass359.257263 Da
  • ChemSpider ID73979157

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,2a'S,6''R,7S,7'R,8a'R)-7-Ethyl-6''-methyl-1',2',2a',3',3'',4,4'',5'',6'',7,8',8a'-dodecahydro-3H,6'H-dispiro[oxepine-2,4'-[5,6,8b]triazaacenaphthylene-7',2''-pyran] [ACD/IUPAC Name]
Dispiro[oxepin-2(3H),7'-[4H-5,6,8b]triazaacenaphthylene-4'(5'H),2''-[2H]pyran], 7-ethyl-1',2',2'a,3',3'',4,4'',5'',6'',7,8',8'a-dodecahydro-6''-methyl-, (2S,2a'R,4'R,6''R,7S,8a'S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 499.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.9±31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 100.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.36
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: 46 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 270.2±7.0 cm3

Click to predict properties on the Chemicalize site


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