ChemSpider 2D Image | (1E,4S,4aR,5R,6aS,7S,9aR)-1-({Benzyl[2-(dimethylamino)ethyl]amino}methylene)-7,11-dihydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,10-dioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5
-yl acetate | C34H44N2O8

(1E,4S,4aR,5R,6aS,7S,9aR)-1-({Benzyl[2-(dimethylamino)ethyl]amino}methylene)-7,11-dihydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,10-dioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5 -yl acetate

  • Molecular FormulaC34H44N2O8
  • Average mass608.722 Da
  • Monoisotopic mass608.309753 Da
  • ChemSpider ID23325434
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1E,4S,4aR,5R,6aS,7S,9aR)-1-({Benzyl[2-(dimethylamino)ethyl]amino}methylen)-7,11-dihydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,10-dioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5- yl-acetat [German] [ACD/IUPAC Name]
(1E,4S,4aR,5R,6aS,7S,9aR)-1-({Benzyl[2-(dimethylamino)ethyl]amino}methylene)-7,11-dihydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,10-dioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5 -yl acetate [ACD/IUPAC Name]
(1E,4S,4aR,5R,6aS,7S,9aR)-1-({benzyl[2-(dimethylamino)ethyl]amino}methylidene)-7,11-dihydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,10-dioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5-yl acetate
Acétate de (1E,4S,4aR,5R,6aS,7S,9aR)-1-({benzyl[2-(diméthylamino)éthyl]amino}méthylène)-7,11-dihydroxy-4-(méthoxyméthyl)-4a,6a-diméthyl-2,10-dioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodécahydroindéno[4,5-h]i sochromén-5-yle [French] [ACD/IUPAC Name]
Cyclopenta[5,6]naphtho[1,2-c]pyran-2,10(1H,4H)-dione, 5-(acetyloxy)-1-[[[2-(dimethylamino)ethyl](phenylmethyl)amino]methylene]-4a,5,6,6a,7,8,9,9a-octahydro-7,11-dihydroxy-4-(methoxymethyl)-4a,6a-dimet hyl-, (1E,4S,4aR,5R,6aS,7S,9aR)- [ACD/Index Name]
cyclopenta[5,6]naphtho[1,2-c]pyran-2,10(1H,4H)-dione, 5-(acetyloxy)-1-[[[2-(dimethylamino)ethyl](phenylmethyl)amino]methylene]-4a,5,6,6a,7,8,9,9a-octahydro-7,11-dihydroxy-4-(methoxymethyl)-4a,6a-dimethyl-, (1E,4S,4aR,5R,6aS,7S,9aR)-
(4S,4aR,5R,6aS,7S,9aR,E)-1-((benzyl(2-(dimethylamino)ethyl)amino)methylene)-7,11-dihydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,10-dioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5-yl acetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL271257/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 727.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 393.7±32.9 °C
Index of Refraction: 1.614
Molar Refractivity: 163.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.64
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 9.97
Polar Surface Area: 126 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 468.0±5.0 cm3

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