ChemSpider 2D Image | (3S,6R)-20-(3,3-Dimethylbutanoyl)-4-(3-methoxybenzyl)-14,17-dioxa-1,4,7,20,27-pentaazatetracyclo[20.2.2.1~3,6~.1~9,13~]octacosa-9(27),10,12-triene-2,8-dione | C35H49N5O6

(3S,6R)-20-(3,3-Dimethylbutanoyl)-4-(3-methoxybenzyl)-14,17-dioxa-1,4,7,20,27-pentaazatetracyclo[20.2.2.13,6.19,13]octacosa-9(27),10,12-triene-2,8-dione

  • Molecular FormulaC35H49N5O6
  • Average mass635.794 Da
  • Monoisotopic mass635.368286 Da
  • ChemSpider ID84488947

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,6R)-20-(3,3-Dimethylbutanoyl)-4-(3-methoxybenzyl)-14,17-dioxa-1,4,7,20,27-pentaazatetracyclo[20.2.2.13,6.19,13]octacosa-9(27),10,12-trien-2,8-dion [German] [ACD/IUPAC Name]
(3S,6R)-20-(3,3-Dimethylbutanoyl)-4-(3-methoxybenzyl)-14,17-dioxa-1,4,7,20,27-pentaazatetracyclo[20.2.2.13,6.19,13]octacosa-9(27),10,12-triene-2,8-dione [ACD/IUPAC Name]
(3S,6R)-20-(3,3-Diméthylbutanoyl)-4-(3-méthoxybenzyl)-14,17-dioxa-1,4,7,20,27-pentaazatétracyclo[20.2.2.13,6.19,13]octacosa-9(27),10,12-triène-2,8-dione [French] [ACD/IUPAC Name]
14,17-Dioxa-1,4,7,20,27-pentaazatetracyclo[20.2.2.13,6.19,13]octacosa-9,11,13(27)-triene-2,8-dione, 20-(3,3-dimethyl-1-oxobutyl)-4-[(3-methoxyphenyl)methyl]-, (3S,6R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 852.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.8±3.0 kJ/mol
Flash Point: 469.2±34.3 °C
Index of Refraction: 1.600
Molar Refractivity: 175.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.09
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 4.02
ACD/KOC (pH 7.4): 44.91
Polar Surface Area: 114 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 511.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement