ChemSpider 2D Image | (10S,15S)-25-(2-Methoxyethoxy)-12-(3-methylbutyl)-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 | C30H42N4O6

(10S,15S)-25-(2-Methoxyethoxy)-12-(3-methylbutyl)-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 FormulaC30H42N4O6
  • Average mass554.678 Da
  • Monoisotopic mass554.310425 Da
  • ChemSpider ID62733731

  • 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-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-méthylbutyl)-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-12,8:18,14-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-(3-methylbutyl)-, (20aS,24aS)- [ACD/Index Name]
trans-10-(2-methoxyethoxy)-22-(3-methylbutyl)-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: 1.1±0.1 g/cm3
Boiling Point: 802.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.7±3.0 kJ/mol
Flash Point: 439.2±34.3 °C
Index of Refraction: 1.517
Molar Refractivity: 151.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.83
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 1.70
ACD/KOC (pH 7.4): 17.82
Polar Surface Area: 110 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 500.5±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement