ChemSpider 2D Image | hydratopyrrholxanthinol 3'-ester | C39H50O7

hydratopyrrholxanthinol 3'-ester

  • Molecular FormulaC39H50O7
  • Average mass630.810 Da
  • Monoisotopic mass630.355652 Da
  • ChemSpider ID27023881

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R)-4-{(3E,5E,7E,9E,11Z)-3,10-Dimethyl-11-[5-oxo-4-{(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]vinyl}-2(5H)-furanyliden]-3,5,7,9-undecatetraen-1-in-1-yl}-3,5,5-trimethyl-3-cyclohexe n-1-yl-acetat [German] [ACD/IUPAC Name]
(1R)-4-{(3E,5E,7E,9E,11Z)-3,10-Dimethyl-11-[5-oxo-4-{(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]vinyl}-2(5H)-furanylidene]-3,5,7,9-undecatetraen-1-yn-1-yl}-3,5,5-trimethyl-3-cyclohex en-1-yl acetate [ACD/IUPAC Name]
2(5H)-Furanone, 5-[(2E,4E,6E,8E)-11-[(4R)-4-(acetyloxy)-2,6,6-trimethyl-1-cyclohexen-1-yl]-2,9-dimethyl-2,4,6,8-undecatetraen-10-yn-1-ylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcycl ohexyl]ethenyl]-, (5Z)- [ACD/Index Name]
Acétate de (1R)-4-{(3E,5E,7E,9E,11Z)-3,10-diméthyl-11-[5-oxo-4-{(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-triméthylcyclohexyl]vinyl}-2(5H)-furanylidène]-3,5,7,9-undécatétraén-1-yn-1-yl}-3,5,5-triméthyl -3-cyclohexén-1-yle [French] [ACD/IUPAC Name]
hydratopyrrholxanthinol 3'-ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 750.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.8±6.0 kJ/mol
Flash Point: 224.4±26.4 °C
Index of Refraction: 1.589
Molar Refractivity: 180.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.60
ACD/LogD (pH 5.5): 7.09
ACD/BCF (pH 5.5): 143062.77
ACD/KOC (pH 5.5): 170570.17
ACD/LogD (pH 7.4): 7.09
ACD/BCF (pH 7.4): 143062.45
ACD/KOC (pH 7.4): 170569.80
Polar Surface Area: 113 Å2
Polarizability: 71.7±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 536.6±5.0 cm3

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