ChemSpider 2D Image | (1R,9R,10R,11R,13S,17R,25R,26R,27S,28E,33S,36S,38E,39R)-28,38-Diethylidene-25-methoxy-35-oxa-8,14,24,30-tetraazadodecacyclo[25.5.2.2~11,14~.1~1,8~.1~9,26~.1~10,17~.0~2,7~.0~13,17~.0~18,23~.0~24,36~.0~
26,39~.0~30,33~]nonatriaconta-2,4,6,18,20,22-hexaene | C39H44N4O2

(1R,9R,10R,11R,13S,17R,25R,26R,27S,28E,33S,36S,38E,39R)-28,38-Diethylidene-25-methoxy-35-oxa-8,14,24,30-tetraazadodecacyclo[25.5.2.211,14.11,8.19,26.110,17.02,7.013,17.018,23.024,36.0 26,39.030,33]nonatriaconta-2,4,6,18,20,22-hexaene

  • Molecular FormulaC39H44N4O2
  • Average mass600.792 Da
  • Monoisotopic mass600.346436 Da
  • ChemSpider ID30835184
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(1R,9R,10R,11R,13S,17R,25R,26R,27S,28E,33S,36S,38E,39R)-28,38-Diethyliden-25-methoxy-35-oxa-8,14,24,30-tetraazadodecacyclo[25.5.2.211,14.11,8.19,26.110,17.02,7.013,17.018,23.024,36.02 6,39.030,33]nonatriaconta-2,4,6,18,20,22-hexaen [German] [ACD/IUPAC Name]
(1R,9R,10R,11R,13S,17R,25R,26R,27S,28E,33S,36S,38E,39R)-28,38-Diethylidene-25-methoxy-35-oxa-8,14,24,30-tetraazadodecacyclo[25.5.2.211,14.11,8.19,26.110,17.02,7.013,17.018,23.024,36.0 26,39.030,33]nonatriaconta-2,4,6,18,20,22-hexaene [ACD/IUPAC Name]
(1R,9R,10R,11R,13S,17R,25R,26R,27S,28E,33S,36S,38E,39R)-28,38-Diéthylidène-25-méthoxy-35-oxa-8,14,24,30-tétraazadodécacyclo[25.5.2.211,14.11,8.19,26.110,17.02,7.013,17.018,23.024,36.0 26,39.030,33]nonatriaconta-2,4,6,18,20,22-hexaène [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.747
Molar Refractivity: 174.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 1.48
ACD/KOC (pH 5.5): 3.52
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 1156.74
ACD/KOC (pH 7.4): 2760.78
Polar Surface Area: 31 Å2
Polarizability: 69.1±0.5 10-24cm3
Surface Tension: 71.1±5.0 dyne/cm
Molar Volume: 428.8±5.0 cm3

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