ChemSpider 2D Image | 9-({(2E)-4-[(2S,3S,4S,5S)-3,4-Dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxy-2-butanyl]-2-oxiranyl}methyl)tetrahydro-2H-pyran-2-yl]-3-methyl-2-butenoyl}oxy)nonanoic acid | C26H44O9

9-({(2E)-4-[(2S,3S,4S,5S)-3,4-Dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxy-2-butanyl]-2-oxiranyl}methyl)tetrahydro-2H-pyran-2-yl]-3-methyl-2-butenoyl}oxy)nonanoic acid

  • Molecular FormulaC26H44O9
  • Average mass500.622 Da
  • Monoisotopic mass500.298523 Da
  • ChemSpider ID25058836

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

9-({(2E)-4-[(2S,3S,4S,5S)-3,4-Dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxy-2-butanyl]-2-oxiranyl}methyl)tetrahydro-2H-pyran-2-yl]-3-methyl-2-butenoyl}oxy)nonanoic acid [ACD/IUPAC Name]
9-({(2E)-4-[(2S,3S,4S,5S)-3,4-Dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxy-2-butanyl]-2-oxiranyl}methyl)tetrahydro-2H-pyran-2-yl]-3-methyl-2-butenoyl}oxy)nonanoic acid (non-preferred name) [ACD/IUPAC Name]
9-({(2E)-4-[(2S,3S,4S,5S)-3,4-Dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxy-2-butanyl]-2-oxiranyl}methyl)tetrahydro-2H-pyran-2-yl]-3-methyl-2-butenoyl}oxy)nonansäure [German] [ACD/IUPAC Name]
9-({(2E)-4-[(2S,3S,4S,5S)-3,4-Dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxy-2-butanyl]-2-oxiranyl}methyl)tetrahydro-2H-pyran-2-yl]-3-methyl-2-butenoyl}oxy)nonansäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide 9-({(2E)-4-[(2S,3S,4S,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxy-2-butanyl]-2-oxiranyl}méthyl)tétrahydro-2H-pyran-2-yl]-3-méthyl-2-butenoyl}oxy)nonanoïque [French] [ACD/IUPAC Name]
Acide 9-({(2E)-4-[(2S,3S,4S,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxy-2-butanyl]-2-oxiranyl}méthyl)tétrahydro-2H-pyran-2-yl]-3-méthyl-2-butenoyl}oxy)nonanoïque (non-preferred name) [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: 672.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.0±6.0 kJ/mol
Flash Point: 216.5±25.0 °C
Index of Refraction: 1.524
Molar Refractivity: 129.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 15.28
ACD/KOC (pH 5.5): 145.25
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.33
Polar Surface Area: 146 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 423.1±3.0 cm3

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