ChemSpider 2D Image | (4r,6s,8s,12r,14r,16z,18r,19r,20s,21s)-19,21-Dihydroxy-22-{(2s,2'r,5s,5's)-5'-[(1r)-1-Hydroxyethyl]-2,5'-Dimethyloctahydro-2,2'-Bifuran-5-Yl}-4,6,8,12,14,18,20-Heptamethyl-9,11-Dioxodocos-16-Enoic Acid | C41H72O9

(4r,6s,8s,12r,14r,16z,18r,19r,20s,21s)-19,21-Dihydroxy-22-{(2s,2'r,5s,5's)-5'-[(1r)-1-Hydroxyethyl]-2,5'-Dimethyloctahydro-2,2'-Bifuran-5-Yl}-4,6,8,12,14,18,20-Heptamethyl-9,11-Dioxodocos-16-Enoic Acid

  • Molecular FormulaC41H72O9
  • Average mass709.005 Da
  • Monoisotopic mass708.517639 Da
  • ChemSpider ID35033485

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-Dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxo-16-docosenoic aci d [ACD/IUPAC Name]
(4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-Dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxo-16-docosensäure [German] [ACD/IUPAC Name]
(4r,6s,8s,12r,14r,16z,18r,19r,20s,21s)-19,21-Dihydroxy-22-{(2s,2'r,5s,5's)-5'-[(1r)-1-Hydroxyethyl]-2,5'-Dimethyloctahydro-2,2'-Bifuran-5-Yl}-4,6,8,12,14,18,20-Heptamethyl-9,11-Dioxodocos-16-Enoic Acid
16-Docosenoic acid, 19,21-dihydroxy-4,6,8,12,14,18,20-heptamethyl-22-[(2S,2'R,5S,5'S)-octahydro-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyl[2,2'-bifuran]-5-yl]-9,11-dioxo-, (4R,6S,8S,12R,14R,16Z,18R,19R,20 S,21S)- [ACD/Index Name]
Acide (4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyéthyl]-2,5'-diméthyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptaméthyl-9,11-dioxo-16-docoséno ïque [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 806.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.6±6.0 kJ/mol
Flash Point: 231.5±27.8 °C
Index of Refraction: 1.502
Molar Refractivity: 196.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 2
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 4708.27
ACD/KOC (pH 5.5): 8753.79
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 75.27
ACD/KOC (pH 7.4): 139.94
Polar Surface Area: 151 Å2
Polarizability: 78.1±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 667.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement