ChemSpider 2D Image | 2,2'-[16-Oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.0~3,8~]henicosa-1(21),3,5,7,17,19-hexaene-2,15-diyl]bis{N-[(2S)-1-hydroxy-3-phenyl-2-propanyl]acetamide} | C39H45N5O6

2,2'-[16-Oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaene-2,15-diyl]bis{N-[(2S)-1-hydroxy-3-phenyl-2-propanyl]acetamide}

  • Molecular FormulaC39H45N5O6
  • Average mass679.805 Da
  • Monoisotopic mass679.336975 Da
  • ChemSpider ID80828008

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2,2'-[16-Oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-2,15-diyl]bis{N-[(2S)-1-hydroxy-3-phenyl-2-propanyl]acetamid} [German] [ACD/IUPAC Name]
2,2'-[16-Oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaene-2,15-diyl]bis{N-[(2S)-1-hydroxy-3-phenyl-2-propanyl]acetamide} [ACD/IUPAC Name]
2,2'-[16-Oxo-9-oxa-2,15,19-triazatricyclo[15.3.1.03,8]hénicosa-1(21),3,5,7,17,19-hexaène-2,15-diyl]bis{N-[(2S)-1-hydroxy-3-phényl-2-propanyl]acétamide} [French] [ACD/IUPAC Name]
7H-2,6-Metheno-1H-14,1,4,8-benzoxatriazacyclohexadecine-1,8(9H)-diacetamide, 10,11,12,13-tetrahydro-N1,N8-bis[(1S)-2-hydroxy-1-(phenylmethyl)ethyl]-7-oxo- [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: 988.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.9±3.0 kJ/mol
Flash Point: 551.3±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 189.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.88
ACD/KOC (pH 5.5): 1136.90
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.78
ACD/KOC (pH 7.4): 1144.77
Polar Surface Area: 144 Å2
Polarizability: 75.1±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 556.4±3.0 cm3

Click to predict properties on the Chemicalize site


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