ChemSpider 2D Image | (10S,15S)-25-(2-Methoxyethoxy)-12-[2-(methylamino)isonicotinoyl]-2,9-dioxa-12,16,18,21-tetraazatetracyclo[21.3.1.1~3,7~.0~10,15~]octacosa-1(27),3(28),4,6,23,25-hexaene-17,22-dione | C32H38N6O7

(10S,15S)-25-(2-Methoxyethoxy)-12-[2-(methylamino)isonicotinoyl]-2,9-dioxa-12,16,18,21-tetraazatetracyclo[21.3.1.13,7.010,15]octacosa-1(27),3(28),4,6,23,25-hexaene-17,22-dione

  • Molecular FormulaC32H38N6O7
  • Average mass618.680 Da
  • Monoisotopic mass618.280212 Da
  • ChemSpider ID62729379

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(10S,15S)-25-(2-Methoxyethoxy)-12-[2-(methylamino)isonicotinoyl]-2,9-dioxa-12,16,18,21-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)-25-(2-Methoxyethoxy)-12-[2-(methylamino)isonicotinoyl]-2,9-dioxa-12,16,18,21-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)-25-(2-Méthoxyéthoxy)-12-[2-(méthylamino)isonicotinoyl]-2,9-dioxa-12,16,18,21-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-8,12:14,18-Dimethenopyrido[3,4-b][1,16,4,6,9]dioxatriazacyclodocosine-2,7-dione, 3,4,5,6,20a,21,22,23,24,24a-decahydro-10-(2-methoxyethoxy)-22-[[2-(methylamino)-4-pyridinyl]carbonyl]-, (20aS,24 aS)- [ACD/Index Name]
trans-10-(2-methoxyethoxy)-22-[2-(methylamino)isonicotinoyl]-3,4,5,6,20a,21,22,23,24,24a-decahydro-1H-8,12:14,18-dimethenopyrido[3,4-b][1,16,4,6,9]dioxatriazacyclodocosine-2,7-dione

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

Density: 1.2±0.1 g/cm3
Boiling Point: 957.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.6±3.0 kJ/mol
Flash Point: 532.9±34.3 °C
Index of Refraction: 1.572
Molar Refractivity: 165.5±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.46
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.48
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.83
ACD/KOC (pH 7.4): 89.61
Polar Surface Area: 152 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 502.7±3.0 cm3

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