ChemSpider 2D Image | (1R,1'R,12S,12'S,13R,13'R,14E,14'E,17'R,19S,19'S,21S,21'S)-14,14'-Diethylidene-10,17'-bi(8,16-diazahexacyclo[11.5.2.1~1,8~.0~2,7~.0~12,21~.0~16,19~]henicosane)-2,2',4,4',6,6',10,10'-octaene-9,9'-dione | C42H42N4O2

(1R,1'R,12S,12'S,13R,13'R,14E,14'E,17'R,19S,19'S,21S,21'S)-14,14'-Diethylidene-10,17'-bi(8,16-diazahexacyclo[11.5.2.11,8.02,7.012,21.016,19]henicosane)-2,2',4,4',6,6',10,10'-octaene-9,9'-dione

  • Molecular FormulaC42H42N4O2
  • Average mass634.808 Da
  • Monoisotopic mass634.330750 Da
  • ChemSpider ID8184832

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,1'R,12S,12'S,13R,13'R,14E,14'E,17'R,19S,19'S,21S,21'S)-14,14'-Diethyliden-10,17'-bi(8,16-diazahexacyclo[11.5.2.11,8.02,7.012,21.016,19]henicosan)-2,2',4,4',6,6',10,10'-octaen-9,9'-dion [German] [ACD/IUPAC Name]
(1R,1'R,12S,12'S,13R,13'R,14E,14'E,17'R,19S,19'S,21S,21'S)-14,14'-Diethylidene-10,17'-bi(8,16-diazahexacyclo[11.5.2.11,8.02,7.012,21.016,19]henicosane)-2,2',4,4',6,6',10,10'-octaene-9,9'-dione [ACD/IUPAC Name]
(1R,1'R,12S,12'S,13R,13'R,14E,14'E,17'R,19S,19'S,21S,21'S)-14,14'-Diéthylidène-10,17'-bi(8,16-diazahexacyclo[11.5.2.11,8.02,7.012,21.016,19]hénicosane)-2,2',4,4',6,6',10,10'-octaène-9,9'-dione [French] [ACD/IUPAC Name]
(1R,12S,13R,14E,17R,19S,21S)-14-ethylidene-17-[(1R,12S,13R,14E,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
sungucine

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: 1.768
Molar Refractivity: 184.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 56.63
ACD/KOC (pH 7.4): 275.11
Polar Surface Area: 47 Å2
Polarizability: 73.1±0.5 10-24cm3
Surface Tension: 75.4±5.0 dyne/cm
Molar Volume: 444.6±5.0 cm3

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