ChemSpider 2D Image | Methyl 4-{[(1R,5S,21S,24S)-24-hydroxy-15-(1-methyl-1H-pyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.0~5,10~.0~12,17~]pentacosa-12,14,16-trien-7-yl]methyl}benzoate | C33H39N5O7

Methyl 4-{[(1R,5S,21S,24S)-24-hydroxy-15-(1-methyl-1H-pyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-7-yl]methyl}benzoate

  • Molecular FormulaC33H39N5O7
  • Average mass617.692 Da
  • Monoisotopic mass617.284973 Da
  • ChemSpider ID65259843

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-{[(1R,5S,21S,24S)-24-Hydroxy-15-(1-méthyl-1H-pyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatétracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trién-7-yl]méthyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(14S,17S,18R,21aS)-1,3,4,12,13,14,15,16,17,18,19,20,21,21a-tetradecahydro-17-hydroxy-9-(1-methyl-1H-pyrazol-4-yl)-6,21-dioxo-14,18-epoxy-2H,6H-pyrazino[2,1-l][1,10,13]benzoxadiazacyc lohexadecin-2-yl]methyl]-, methyl ester [ACD/Index Name]
Methyl 4-{[(1R,5S,21S,24S)-24-hydroxy-15-(1-methyl-1H-pyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-7-yl]methyl}benzoate [ACD/IUPAC Name]
Methyl-4-{[(1R,5S,21S,24S)-24-hydroxy-15-(1-methyl-1H-pyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-7-yl]methyl}benzoat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 887.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.2±3.0 kJ/mol
Flash Point: 490.7±34.3 °C
Index of Refraction: 1.670
Molar Refractivity: 164.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 21.96
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.56
ACD/KOC (pH 7.4): 144.92
Polar Surface Area: 135 Å2
Polarizability: 65.2±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 440.2±7.0 cm3

Click to predict properties on the Chemicalize site


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