ChemSpider 2D Image | 3-{(6S)-6-[(2E,4S,6R)-4,6-Dimethyl-2-octen-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl}-4-hydroxy-1-methyl-5-[(1R,2R,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]-2(1H)-pyridinone | C27H41NO7

3-{(6S)-6-[(2E,4S,6R)-4,6-Dimethyl-2-octen-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl}-4-hydroxy-1-methyl-5-[(1R,2R,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]-2(1H)-pyridinone

  • Molecular FormulaC27H41NO7
  • Average mass491.617 Da
  • Monoisotopic mass491.288300 Da
  • ChemSpider ID21249039

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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

2(1H)-Pyridinone, 3-[(6S)-3,6-dihydro-5-methyl-6-[(1E,3S,5R)-1,3,5-trimethyl-1-hepten-1-yl]-2H-pyran-2-yl]-4-hydroxy-1-methyl-5-[(1α,2α,3α,4α,5β)-2,3,4,5-tetrahydroxycyclopentyl]- [ACD/Index Name]
3-{(6S)-6-[(2E,4S,6R)-4,6-Dimethyl-2-octen-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl}-4-hydroxy-1-methyl-5-[(1R,2R,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]-2(1H)-pyridinon [German] [ACD/IUPAC Name]
3-{(6S)-6-[(2E,4S,6R)-4,6-Dimethyl-2-octen-2-yl]-5-methyl-3,6-dihydro-2H-pyran-2-yl}-4-hydroxy-1-methyl-5-[(1R,2R,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]-2(1H)-pyridinone [ACD/IUPAC Name]
3-{(6S)-6-[(2E,4S,6R)-4,6-Diméthyl-2-octén-2-yl]-5-méthyl-3,6-dihydro-2H-pyran-2-yl}-4-hydroxy-1-méthyl-5-[(1R,2R,3R,4S,5R)-2,3,4,5-tétrahydroxycyclopentyl]-2(1H)-pyridinone [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 639.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±6.0 kJ/mol
Flash Point: 340.3±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 132.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 38.33
ACD/KOC (pH 5.5): 352.19
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.12
Polar Surface Area: 131 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 384.6±3.0 cm3

Click to predict properties on the Chemicalize site


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