ChemSpider 2D Image | (1Z,4S,4aR,5R,6aS,9aR)-11-Hydroxy-1-{[(4-hydroxybutyl)amino]methylene}-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 | C27H35NO9

(1Z,4S,4aR,5R,6aS,9aR)-11-Hydroxy-1-{[(4-hydroxybutyl)amino]methylene}-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 FormulaC27H35NO9
  • Average mass517.568 Da
  • Monoisotopic mass517.231201 Da
  • ChemSpider ID9412707

  • 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)-11-Hydroxy-1-{[(4-hydroxybutyl)amino]methylen}-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-acetat [German] [ACD/IUPAC Name]
(1Z,4S,4aR,5R,6aS,9aR)-11-Hydroxy-1-{[(4-hydroxybutyl)amino]methylene}-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)-11-hydroxy-1-{[(4-hydroxybutyl)amino]méthylène}-4-(méthoxyméthyl)-4a,6a-diméthyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodécahydroindéno[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)-4,4a,5,6,6a,8,9,9a-octahydro-11-hydroxy-1-[[(4-hydroxybutyl)amino]methylene]-4-(methoxymethyl)-4a,6a-dimethyl-, (1Z,4S,4aR,5R,6aS,9a R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 693.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.1±6.0 kJ/mol
Flash Point: 372.9±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 129.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.34
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.78
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.14
Polar Surface Area: 148 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 384.9±5.0 cm3

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