ChemSpider 2D Image | (1Z,4S,4aR,5R,6aS,9aR)-1-[({6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl}amino)methylene]-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h] isochromen-5-yl acetate | C33H40N2O12

(1Z,4S,4aR,5R,6aS,9aR)-1-[({6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl}amino)methylene]-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h] isochromen-5-yl acetate

  • Molecular FormulaC33H40N2O12
  • Average mass656.677 Da
  • Monoisotopic mass656.258118 Da
  • ChemSpider ID9789178

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1Z,4S,4aR,5R,6aS,9aR)-1-[({6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl}amino)methylen]-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]i sochromen-5-yl-acetat [German] [ACD/IUPAC Name]
(1Z,4S,4aR,5R,6aS,9aR)-1-[({6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl}amino)methylene]-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h] isochromen-5-yl acetate [ACD/IUPAC Name]
Acétate de (1Z,4S,4aR,5R,6aS,9aR)-1-[({6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl}amino)méthylène]-11-hydroxy-4-(méthoxyméthyl)-4a,6a-diméthyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodécahydroin déno[4,5-h]isochromén-5-yle [French] [ACD/IUPAC Name]
Cyclopenta[5,6]naphtho[1,2-c]pyran-2,7,10(1H)-trione, 5-(acetyloxy)-1-[[[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]amino]methylene]-4,4a,5,6,6a,8,9,9a-octahydro-11-hydroxy-4-(methoxymethyl)-4a,6a-d imethyl-, (1Z,4S,4aR,5R,6aS,9aR)- [ACD/Index 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: 793.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.4±6.0 kJ/mol
Flash Point: 433.5±35.7 °C
Index of Refraction: 1.600
Molar Refractivity: 160.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: -1.20
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.33
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.77
Polar Surface Area: 192 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 467.5±5.0 cm3

Click to predict properties on the Chemicalize site


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