ChemSpider 2D Image | 6-Methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)-2-naphthoic acid | C30H33N3O7

6-Methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)-2-naphthoic acid

  • Molecular FormulaC30H33N3O7
  • Average mass547.599 Da
  • Monoisotopic mass547.231873 Da
  • ChemSpider ID30842377

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Naphthalenecarboxylic acid, 5-[[(3S)-2',3,3',4,5',6'-hexahydro-3-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-4-oxospiro[1,5-benzoxazepine-2(5H),4'-[4H]pyran]-5-yl]methyl]-6-methoxy- [ACD/Index Name]
6-Methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)-2-naphthoesäure [German] [ACD/IUPAC Name]
6-Methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)-2-naphthoic acid [ACD/IUPAC Name]
6-Methoxy-5-({(3s)-3-[(N-Methyl-L-Alanyl)amino]-4-Oxo-2',3,3',4,5',6'-Hexahydro-5h-Spiro[1,5-Benzoxazepine-2,4'-Pyran]-5-Yl}methyl)naphthalene-2-Carboxylic Acid
Acide 6-méthoxy-5-({(3S)-3-[(N-méthyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}méthyl)-2-naphtoïque [French] [ACD/IUPAC Name]
1RK

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

Density: 1.4±0.1 g/cm3
Boiling Point: 847.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.1±3.0 kJ/mol
Flash Point: 466.3±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 148.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.43
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.72
Polar Surface Area: 126 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 400.7±5.0 cm3

Click to predict properties on the Chemicalize site


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