ChemSpider 2D Image | N-[(1R,5S,21S,24R)-4,11-Dioxo-7-(2-thienylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.0~5,10~.0~12,17~]pentacosa-12,14,16-trien-24-yl]tetrahydro-2H-pyran-4-carboxamide | C31H40N4O6S

N-[(1R,5S,21S,24R)-4,11-Dioxo-7-(2-thienylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]tetrahydro-2H-pyran-4-carboxamide

  • Molecular FormulaC31H40N4O6S
  • Average mass596.737 Da
  • Monoisotopic mass596.266846 Da
  • ChemSpider ID65259667
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2H-Pyran-4-carboxamide, tetrahydro-N-[(14S,17R,18R,21aS)-1,3,4,12,13,14,15,16,17,18,19,20,21,21a-tetradecahydro-6,21-dioxo-2-(2-thienylmethyl)-14,18-epoxy-2H,6H-pyrazino[2,1-l][1,10,13]benzoxadiazacyc lohexadecin-17-yl]- [ACD/Index Name]
N-[(1R,5S,21S,24R)-4,11-Dioxo-7-(2-thienylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]tetrahydro-2H-pyran-4-carboxamid [German] [ACD/IUPAC Name]
N-[(1R,5S,21S,24R)-4,11-Dioxo-7-(2-thienylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]tetrahydro-2H-pyran-4-carboxamide [ACD/IUPAC Name]
N-[(1R,5S,21S,24R)-4,11-Dioxo-7-(2-thiénylméthyl)-18,25-dioxa-3,7,10-triazatétracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trién-24-yl]tétrahydro-2H-pyrane-4-carboxamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 867.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 126.0±3.0 kJ/mol
Flash Point: 478.2±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 159.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.19
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.74
ACD/KOC (pH 7.4): 118.88
Polar Surface Area: 138 Å2
Polarizability: 63.1±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 444.7±5.0 cm3

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