ChemSpider 2D Image | (10S,15S)-13-{[1-(2-Methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2,9-dioxa-13,16,21,25-tetraazatetracyclo[21.3.1.1~3,7~.0~10,15~]octacosa-1(27),3(28),4,6,23,25-hexaene-17,22-dione | C33H34N6O6

(10S,15S)-13-{[1-(2-Methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2,9-dioxa-13,16,21,25-tetraazatetracyclo[21.3.1.13,7.010,15]octacosa-1(27),3(28),4,6,23,25-hexaene-17,22-dione

  • Molecular FormulaC33H34N6O6
  • Average mass610.660 Da
  • Monoisotopic mass610.253967 Da
  • ChemSpider ID62732219
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(10S,15S)-13-{[1-(2-Methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2,9-dioxa-13,16,21,25-tetraazatetracyclo[21.3.1.13,7.010,15]octacosa-1(27),3(28),4,6,23,25-hexaen-17,22-dion [German] [ACD/IUPAC Name]
(10S,15S)-13-{[1-(2-Methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2,9-dioxa-13,16,21,25-tetraazatetracyclo[21.3.1.13,7.010,15]octacosa-1(27),3(28),4,6,23,25-hexaene-17,22-dione [ACD/IUPAC Name]
(10S,15S)-13-{[1-(2-Méthoxyphényl)-1H-pyrazol-4-yl]carbonyl}-2,9-dioxa-13,16,21,25-tétraazatétracyclo[21.3.1.13,7.010,15]octacosa-1(27),3(28),4,6,23,25-hexaène-17,22-dione [French] [ACD/IUPAC Name]
1H,19H-8,12:18,14-Dimethenopyrido[3,4-n][1,16,4,8,13]dioxatriazacyclodocosine-2,7-dione, 3,4,5,6,20a,21,22,23,24,24a-decahydro-23-[[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl]-, (20aS,24aS)- [ACD/Index Name]
trans-23-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-3,4,5,6,20a,21,22,23,24,24a-decahydro-1H-8,12:14,18-dimethenopyrido[3,4-n][1,16,4,8,13]dioxatriazacyclodocosine-2,7-dione

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

Density: 1.4±0.1 g/cm3
Boiling Point: 938.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.7±3.0 kJ/mol
Flash Point: 521.5±34.3 °C
Index of Refraction: 1.674
Molar Refractivity: 166.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.06
ACD/KOC (pH 5.5): 318.60
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.09
ACD/KOC (pH 7.4): 318.98
Polar Surface Area: 137 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 442.4±7.0 cm3

Click to predict properties on the Chemicalize site






Advertisement