ChemSpider 2D Image | 3-Didehydro-5-dehydroxyhydratoperidinin | C39H48O7

3-Didehydro-5-dehydroxyhydratoperidinin

  • Molecular FormulaC39H48O7
  • Average mass628.794 Da
  • Monoisotopic mass628.340027 Da
  • ChemSpider ID9279280

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1S,3R)-3-Hydroxy-4-{(3E,5E,7E,9E,11Z)-11-[4-{(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]vinyl}-5-oxo-2(5H)-furanyliden]-3,10-dimethyl-1,3,5,7,9-undecapentaen-1-yliden}-3,5,5-trimet hylcyclohexyl-acetat [German] [ACD/IUPAC Name]
(1S,3R)-3-Hydroxy-4-{(3E,5E,7E,9E,11Z)-11-[4-{(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]vinyl}-5-oxo-2(5H)-furanylidene]-3,10-dimethyl-1,3,5,7,9-undecapentaen-1-ylidene}-3,5,5-trim ethylcyclohexyl acetate [ACD/IUPAC Name]
2(5H)-Furanone, 5-[(2E,4E,6E,8E)-11-[(2R,4S)-4-(acetyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethyl-2,4,6,8,10-undecapentaen-1-ylidene]-3-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-c yclohexen-1-yl]ethenyl]-, (5Z)- [ACD/Index Name]
3-Didehydro-5-dehydroxyhydratoperidinin
Acétate de (1S,3R)-3-hydroxy-4-{(3E,5E,7E,9E,11Z)-11-[4-{(E)-2-[(1S)-1-hydroxy-2,6,6-triméthyl-4-oxo-2-cyclohexén-1-yl]vinyl}-5-oxo-2(5H)-furanylidène]-3,10-diméthyl-1,3,5,7,9-undécapentaén-1-ylidène} -3,5,5-triméthylcyclohexyle [French] [ACD/IUPAC Name]
(3S,5R,6'S)-3-ethanoyloxy-5,6'-dihydroxy-5,67,8-tetradehydro-11',19'-olide-20-nor-β,ε-caroten-3'-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 788.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.7±6.0 kJ/mol
Flash Point: 238.8±26.4 °C
Index of Refraction: 1.579
Molar Refractivity: 181.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6974.49
ACD/KOC (pH 5.5): 19623.53
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6974.37
ACD/KOC (pH 7.4): 19623.18
Polar Surface Area: 110 Å2
Polarizability: 71.9±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 545.3±5.0 cm3

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