ChemSpider 2D Image | Methyl (3S,5S)-3,5-dihydroxy-7-{(1S,2R,3S,5R,6R,8S,8aR)-5-hydroxy-3-methoxy-2,6-dimethyl-8-[(2-methylbutanoyl)oxy]-1,2,3,5,6,7,8,8a-octahydro-1-naphthalenyl}heptanoate | C26H44O8

Methyl (3S,5S)-3,5-dihydroxy-7-{(1S,2R,3S,5R,6R,8S,8aR)-5-hydroxy-3-methoxy-2,6-dimethyl-8-[(2-methylbutanoyl)oxy]-1,2,3,5,6,7,8,8a-octahydro-1-naphthalenyl}heptanoate

  • Molecular FormulaC26H44O8
  • Average mass484.623 Da
  • Monoisotopic mass484.303619 Da
  • ChemSpider ID78441278

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(3S,5S)-3,5-Dihydroxy-7-{(1S,2R,3S,5R,6R,8S,8aR)-5-hydroxy-3-méthoxy-2,6-diméthyl-8-[(2-méthylbutanoyl)oxy]-1,2,3,5,6,7,8,8a-octahydro-1-naphtalényl}heptanoate de méthyle [French] [ACD/IUPAC Name]
1-Naphthaleneheptanoic acid, 1,2,3,5,6,7,8,8a-octahydro-β,δ,5-trihydroxy-3-methoxy-2,6-dimethyl-8-(2-methyl-1-oxobutoxy)-, methyl ester, (βS,δS,1S,2R,3S,5R,6R,8S,8aR)- [ACD/Index Name]
Methyl (3S,5S)-3,5-dihydroxy-7-{(1S,2R,3S,5R,6R,8S,8aR)-5-hydroxy-3-methoxy-2,6-dimethyl-8-[(2-methylbutanoyl)oxy]-1,2,3,5,6,7,8,8a-octahydro-1-naphthalenyl}heptanoate [ACD/IUPAC Name]
Methyl-(3S,5S)-3,5-dihydroxy-7-{(1S,2R,3S,5R,6R,8S,8aR)-5-hydroxy-3-methoxy-2,6-dimethyl-8-[(2-methylbutanoyl)oxy]-1,2,3,5,6,7,8,8a-octahydro-1-naphthalinyl}heptanoat [German] [ACD/IUPAC Name]
Monacolin P

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

Density: 1.2±0.1 g/cm3
Boiling Point: 607.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.6±6.0 kJ/mol
Flash Point: 192.7±25.0 °C
Index of Refraction: 1.521
Molar Refractivity: 127.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 180.48
ACD/KOC (pH 5.5): 1434.67
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.48
ACD/KOC (pH 7.4): 1434.67
Polar Surface Area: 123 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 420.1±5.0 cm3

Click to predict properties on the Chemicalize site


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