ChemSpider 2D Image | (10S,14S)-12-[2-(1-Azepanyl)-2-oxoethyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetraazatetracyclo[18.3.1.1~3,7~.0~10,14~]pentacosa-1(24),3(25),4,6,20,22-hexaene-16,19-dione | C30H39N5O6

(10S,14S)-12-[2-(1-Azepanyl)-2-oxoethyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetraazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(24),3(25),4,6,20,22-hexaene-16,19-dione

  • Molecular FormulaC30H39N5O6
  • Average mass565.661 Da
  • Monoisotopic mass565.290039 Da
  • ChemSpider ID62729517

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(10S,14S)-12-[2-(1-Azepanyl)-2-oxoethyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetraazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(24),3(25),4,6,20,22-hexaen-16,19-dion [German] [ACD/IUPAC Name]
(10S,14S)-12-[2-(1-Azepanyl)-2-oxoethyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetraazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(24),3(25),4,6,20,22-hexaene-16,19-dione [ACD/IUPAC Name]
(10S,14S)-12-[2-(1-Azépanyl)-2-oxoéthyl]-18-(2-méthoxyéthyl)-2,9-dioxa-12,15,18,22-tétraazatétracyclo[18.3.1.13,7.010,14]pentacosa-1(24),3(25),4,6,20,22-hexaène-16,19-dione [French] [ACD/IUPAC Name]
6,10:12,16-Dimetheno-17H-pyrrolo[3,4-b][1,14,4,7,11]dioxatriazacycloeicosine-2,5-dione, 20-[2-(hexahydro-1H-azepin-1-yl)-2-oxoethyl]-1,3,4,18a,19,20,21,21a-octahydro-4-(2-methoxyethyl)-, (18aS,21aS)- [ACD/Index Name]
trans-20-(2-azepan-1-yl-2-oxoethyl)-4-(2-methoxyethyl)-1,3,4,18a,19,20,21,21a-octahydro-6,10:12,16-dimethenopyrrolo[3,4-b][1,14,4,7,11]dioxatriazacycloicosine-2,5-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: 822.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.6±3.0 kJ/mol
Flash Point: 451.3±34.3 °C
Index of Refraction: 1.550
Molar Refractivity: 150.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.55
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 2.88
ACD/KOC (pH 7.4): 60.47
Polar Surface Area: 114 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 471.6±3.0 cm3

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