ChemSpider 2D Image | (4R,6S,8S,10Z,12R,14R,16E,18S,19S,20R,21S)-11,19,21-Trihydroxy-22-{(2S,2'S,5S,5'R)-5'-[(1S)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9-oxo-10,16-docosadienoic acid | C41H72O9

(4R,6S,8S,10Z,12R,14R,16E,18S,19S,20R,21S)-11,19,21-Trihydroxy-22-{(2S,2'S,5S,5'R)-5'-[(1S)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9-oxo-10,16-docosadienoic acid

  • Molecular FormulaC41H72O9
  • Average mass709.005 Da
  • Monoisotopic mass708.517639 Da
  • ChemSpider ID21470124
  • 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,10Z,12R,14R,16E,18S,19S,20R,21S)-11,19,21-Trihydroxy-22-{(2S,2'S,5S,5'R)-5'-[(1S)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9-oxo-10,16-docosadi enoic acid [ACD/IUPAC Name]
(4R,6S,8S,10Z,12R,14R,16E,18S,19S,20R,21S)-11,19,21-Trihydroxy-22-{(2S,2'S,5S,5'R)-5'-[(1S)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9-oxo-10,16-docosadi ensäure [German] [ACD/IUPAC Name]
(4R,6S,8S,10Z,12R,14R,16E,18S,19S,20R,21S)-11,19,21-Trihydroxy-22-{(2S,2'S,5S,5'R)-5'-[(1S)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9-oxo-10,16-docosadienoic acid
10,16-Docosadienoic acid, 11,19,21-trihydroxy-4,6,8,12,14,18,20-heptamethyl-22-[(2S,2'S,5S,5'R)-octahydro-5'-[(1S)-1-hydroxyethyl]-2,5'-dimethyl[2,2'-bifuran]-5-yl]-9-oxo-, (4R,6S,8S,10Z,12R,14R,16E,1 8S,19S,20R,21S)- [ACD/Index Name]
10,16-docosadienoic acid, 11,19,21-trihydroxy-4,6,8,12,14,18,20-heptamethyl-22-[(2S,2'S,5S,5'R)-octahydro-5'-[(1S)-1-hydroxyethyl]-2,5'-dimethyl[2,2'-bifuran]-5-yl]-9-oxo-, (4R,6S,8S,10Z,12R,14R,16E,18S,19S,20R,21S)-
Acide (4R,6S,8S,10Z,12R,14R,16E,18S,19S,20R,21S)-11,19,21-trihydroxy-22-{(2S,2'S,5S,5'R)-5'-[(1S)-1-hydroxyéthyl]-2,5'-diméthyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptaméthyl-9-oxo-10,16-do cosadiénoïque [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 817.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.2±6.0 kJ/mol
Flash Point: 235.2±27.8 °C
Index of Refraction: 1.512
Molar Refractivity: 198.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 3094.15
ACD/KOC (pH 5.5): 6480.52
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 47.29
ACD/KOC (pH 7.4): 99.06
Polar Surface Area: 154 Å2
Polarizability: 78.6±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 661.1±3.0 cm3

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