ChemSpider 2D Image | Methyl (1R,4S,7S,14R,20R,21S,24E,26S,38S,39S)-24-ethylidene-39-methyl-3,11,22,27-tetraazadodecacyclo[20.11.2.1~3,15~.1~4,7~.1~7,11~.1~21,25~.0~1,20~.0~4,14~.0~14,38~.0~19,37~.0~20,27~.0~28,33~]nonatri aconta-15(37),16,18,28,30,32-hexaene-26-carboxylate | C40H46N4O2

Methyl (1R,4S,7S,14R,20R,21S,24E,26S,38S,39S)-24-ethylidene-39-methyl-3,11,22,27-tetraazadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.014,38.019,37.020,27.028,33]nonatri aconta-15(37),16,18,28,30,32-hexaene-26-carboxylate

  • Molecular FormulaC40H46N4O2
  • Average mass614.819 Da
  • Monoisotopic mass614.362061 Da
  • ChemSpider ID76793813

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1R,4S,7S,14R,20R,21S,24E,26S,38S,39S)-24-Éthylidène-39-méthyl-3,11,22,27-tétraazadodécacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.014,38.019,37.020,27.028,33]nonatriaconta- ; 15(37),16,18,28,30,32-hexaène-26-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (1R,4S,7S,14R,20R,21S,24E,26S,38S,39S)-24-ethylidene-39-methyl-3,11,22,27-tetraazadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.014,38.019,37.020,27.028,33]nonatri aconta-15(37),16,18,28,30,32-hexaene-26-carboxylate [ACD/IUPAC Name]
Methyl-(1R,4S,7S,14R,20R,21S,24E,26S,38S,39S)-24-ethyliden-39-methyl-3,11,22,27-tetraazadodecacyclo[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.014,38.019,37.020,27.028,33]nonatria conta-15(37),16,18,28,30,32-hexaen-26-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.740
Molar Refractivity: 177.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 2.92
ACD/KOC (pH 5.5): 5.30
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 113.73
ACD/KOC (pH 7.4): 206.88
Polar Surface Area: 39 Å2
Polarizability: 70.4±0.5 10-24cm3
Surface Tension: 72.5±5.0 dyne/cm
Molar Volume: 440.4±5.0 cm3

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