ChemSpider 2D Image | Methyl (20alpha)-3-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.0~2,15~.0~5,13~.0~6,11~]nonadeca-5(13),6,8,10-tetraen-9-yl]-19,20-dihydrovobasan-17-oate | C44H56N4O5

Methyl (20α)-3-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.02,15.05,13.06,11]nonadeca-5(13),6,8,10-tetraen-9-yl]-19,20-dihydrovobasan-17-oate

  • Molecular FormulaC44H56N4O5
  • Average mass720.939 Da
  • Monoisotopic mass720.425049 Da
  • ChemSpider ID4476098

  • defined stereocentres - 1 of 10 defined stereocentres

More details:

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

(20α)-3-[16-Éthyl-8-méthoxy-18-(2-méthoxy-2-oxoéthyl)-2,12-diazapentacyclo[15.1.1.02,15.05,13.06,11]nonadéca-5(13),6,8,10-tétraén-9-yl]-19,20-dihydrovobasan-17-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (20α)-3-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.02,15.05,13.06,11]nonadeca-5(13),6,8,10-tetraen-9-yl]-19,20-dihydrovobasan-17-oate [ACD/IUPAC Name]
Methyl-(20α)-3-[16-ethyl-8-methoxy-18-(2-methoxy-2-oxoethyl)-2,12-diazapentacyclo[15.1.1.02,15.05,13.06,11]nonadeca-5(13),6,8,10-tetraen-9-yl]-19,20-dihydrovobasan-17-oat [German] [ACD/IUPAC Name]
Vobasan-17-oic acid, 3-[7-ethyl-6,6a,7,8,9,10,12,13-octahydro-2-methoxy-9-(2-methoxy-2-oxoethyl)-8,10-methano-5H-pyrido[1',2':1,2]azepino[4,5-b]indol-3-yl]-19,20-dihydro-, methyl ester, (20α)- [ACD/Index Name]
ervadivaricatine B

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 206.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 53.90
ACD/KOC (pH 5.5): 41.34
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 123.83
ACD/KOC (pH 7.4): 94.96
Polar Surface Area: 100 Å2
Polarizability: 82.0±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 562.6±5.0 cm3

Click to predict properties on the Chemicalize site


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