ChemSpider 2D Image | (3S,5S)-3,5-Dihydroxy-7-[(1R,2R,6R,8R,8aS)-6-hydroxy-2-methyl-8-{[(2R)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthalenyl]heptanoic acid | C23H36O7

(3S,5S)-3,5-Dihydroxy-7-[(1R,2R,6R,8R,8aS)-6-hydroxy-2-methyl-8-{[(2R)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthalenyl]heptanoic acid

  • Molecular FormulaC23H36O7
  • Average mass424.528 Da
  • Monoisotopic mass424.246094 Da
  • ChemSpider ID78271016

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,5S)-3,5-Dihydroxy-7-[(1R,2R,6R,8R,8aS)-6-hydroxy-2-methyl-8-{[(2R)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthalenyl]heptanoic acid [ACD/IUPAC Name]
(3S,5S)-3,5-Dihydroxy-7-[(1R,2R,6R,8R,8aS)-6-hydroxy-2-methyl-8-{[(2R)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthalinyl]heptansäure [German] [ACD/IUPAC Name]
1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-β,δ,6-trihydroxy-2-methyl-8-[(2R)-2-methyl-1-oxobutoxy]-, (βS,δS,1R,2R,6R,8R,8aS)- [ACD/Index Name]
Acide (3S,5S)-3,5-dihydroxy-7-[(1R,2R,6R,8R,8aS)-6-hydroxy-2-méthyl-8-{[(2R)-2-méthylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphtalényl]heptanoïque [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 634.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.5±6.0 kJ/mol
Flash Point: 213.2±25.0 °C
Index of Refraction: 1.555
Molar Refractivity: 112.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 21.65
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 349.1±5.0 cm3

Click to predict properties on the Chemicalize site


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