ChemSpider 2D Image | fijianolide A | C30H42O7

fijianolide A

  • Molecular FormulaC30H42O7
  • Average mass514.650 Da
  • Monoisotopic mass514.293030 Da
  • ChemSpider ID23287879

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-dihydroxy-16-methyl-8-{(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl}-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one (non-preferred name)
(1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-Dihydroxy-16-methyl-8-{(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]vinyl}-14-methylen-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-on [German] [ACD/IUPAC Name]
(1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-Dihydroxy-16-methyl-8-{(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]vinyl}-14-methylene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one [ACD/IUPAC Name]
(1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-Dihydroxy-16-méthyl-8-{(E)-2-[(2S)-4-méthyl-3,6-dihydro-2H-pyran-2-yl]vinyl}-14-méthylène-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dién-5-one [French] [ACD/IUPAC Name]
fijianolide A
(1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-Dihydroxy-16-methyl-8-{(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]vinyl}-14-methylene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL388235/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 691.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.9±6.0 kJ/mol
Flash Point: 221.9±25.0 °C
Index of Refraction: 1.568
Molar Refractivity: 141.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 362.54
ACD/KOC (pH 5.5): 2363.69
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 362.54
ACD/KOC (pH 7.4): 2363.69
Polar Surface Area: 94 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 433.3±5.0 cm3

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