ChemSpider 2D Image | Methyl (2alpha,7alpha,16S)-2-(alstophyll-18-en-18-yl)-2,7-dihydro-1,16-cyclocoryn-19-en-17-oate | C41H46N4O3

Methyl (2α,7α,16S)-2-(alstophyll-18-en-18-yl)-2,7-dihydro-1,16-cyclocoryn-19-en-17-oate

  • Molecular FormulaC41H46N4O3
  • Average mass642.829 Da
  • Monoisotopic mass642.356995 Da
  • ChemSpider ID357652

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2α,7α,16S)-2-(Alstophyll-18-én-18-yl)-2,7-dihydro-1,16-cyclocoryn-19-én-17-oate de méthyle [French] [ACD/IUPAC Name]
2H-2,12-Methanoindolo[2,3-a]quinolizine-13-carboxylic acid, 3-ethylidene-1,3,4,6,7,7a,12a,12b-octahydro-12a-[2-[(4aR,6S,13S,13aR)-1,4a,5,6,7,12,13,13a-octahydro-7,14-dimethyl-6,13-iminopyrano[3',4':5, 6]cyclooct[1,2-b]indol-4-yl]ethenyl]-, methyl ester, (2R,7aR,12aS,12bS,13S)- [ACD/Index Name]
Methyl (2α,7α,16S)-2-(alstophyll-18-en-18-yl)-2,7-dihydro-1,16-cyclocoryn-19-en-17-oate [ACD/IUPAC Name]
Methyl-(2α,7α,16S)-2-(alstophyll-18-en-18-yl)-2,7-dihydro-1,16-cyclocoryn-19-en-17-oat [German] [ACD/IUPAC Name]

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

NCI60_040974 [DBID]

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: 1.736
Molar Refractivity: 185.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 2.05
ACD/KOC (pH 5.5): 5.14
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 711.84
ACD/KOC (pH 7.4): 1789.09
Polar Surface Area: 50 Å2
Polarizability: 73.4±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 461.3±7.0 cm3

Click to predict properties on the Chemicalize site


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