ChemSpider 2D Image | (5S,7R)-3-{[(2S,3R,6E,8R,10R)-3-Hydroxy-1-(4-hydroxyphenyl)-8,10-dimethyl-6-dodecen-2-yl](methyl)amino}-8-methylene-7-[(2R)-7-methyl-3-oxo-6-octen-2-yl]-1-oxaspiro[4.5]dec-3-en-2-one | C40H59NO5

(5S,7R)-3-{[(2S,3R,6E,8R,10R)-3-Hydroxy-1-(4-hydroxyphenyl)-8,10-dimethyl-6-dodecen-2-yl](methyl)amino}-8-methylene-7-[(2R)-7-methyl-3-oxo-6-octen-2-yl]-1-oxaspiro[4.5]dec-3-en-2-one

  • Molecular FormulaC40H59NO5
  • Average mass633.900 Da
  • Monoisotopic mass633.439331 Da
  • ChemSpider ID78439317

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5S,7R)-3-{[(2S,3R,6E,8R,10R)-3-Hydroxy-1-(4-hydroxyphenyl)-8,10-dimethyl-6-dodecen-2-yl](methyl)amino}-8-methylen-7-[(2R)-7-methyl-3-oxo-6-octen-2-yl]-1-oxaspiro[4.5]dec-3-en-2-on [German] [ACD/IUPAC Name]
(5S,7R)-3-{[(2S,3R,6E,8R,10R)-3-Hydroxy-1-(4-hydroxyphenyl)-8,10-dimethyl-6-dodecen-2-yl](methyl)amino}-8-methylene-7-[(2R)-7-methyl-3-oxo-6-octen-2-yl]-1-oxaspiro[4.5]dec-3-en-2-one [ACD/IUPAC Name]
(5S,7R)-3-{[(2S,3R,6E,8R,10R)-3-Hydroxy-1-(4-hydroxyphényl)-8,10-diméthyl-6-dodécén-2-yl](méthyl)amino}-8-méthylène-7-[(2R)-7-méthyl-3-oxo-6-octén-2-yl]-1-oxaspiro[4.5]déc-3-én-2-one [French] [ACD/IUPAC Name]
1-Oxaspiro[4.5]dec-3-en-2-one, 7-[(1R)-1,6-dimethyl-2-oxo-5-hepten-1-yl]-3-[[(1S,2R,5E,7R,9R)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-7,9-dimethyl-5-undecen-1-yl]methylamino]-8-methylene-, (5S,7R)- [ACD/Index Name]
Pseudallicin C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 777.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.7±3.0 kJ/mol
Flash Point: 423.9±32.9 °C
Index of Refraction: 1.557
Molar Refractivity: 187.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 9.88
ACD/LogD (pH 5.5): 8.51
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1009143.63
ACD/LogD (pH 7.4): 8.52
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1019813.13
Polar Surface Area: 87 Å2
Polarizability: 74.4±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 583.0±5.0 cm3

Click to predict properties on the Chemicalize site


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