ChemSpider 2D Image | (1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-Dihydroxy-8-{(E)-2-[(2S)-6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-yl]vinyl}-16-methyl-14-methylene-6,9,22-trioxatricyclo[16.3.1.1~7,10~]tricosa-3,20-dien-5-one | C31H44O8

(1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-Dihydroxy-8-{(E)-2-[(2S)-6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-yl]vinyl}-16-methyl-14-methylene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one

  • Molecular FormulaC31H44O8
  • Average mass544.676 Da
  • Monoisotopic mass544.303589 Da
  • ChemSpider ID29213740

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 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-8-{(E)-2-[(2S)-6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-yl]vinyl}-16-methyl-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-8-{(E)-2-[(2S)-6-methoxy-4-methyl-3,6-dihydro-2H-pyran-2-yl]vinyl}-16-methyl-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-8-{(E)-2-[(2S)-6-méthoxy-4-méthyl-3,6-dihydro-2H-pyran-2-yl]vinyl}-16-méthyl-14-méthylène-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dién-5-one [French] [ACD/IUPAC Name]
fijianolide H
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL397927/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 710.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.7±6.0 kJ/mol
Flash Point: 225.4±26.4 °C
Index of Refraction: 1.563
Molar Refractivity: 148.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 192.00
ACD/KOC (pH 5.5): 1499.66
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 192.00
ACD/KOC (pH 7.4): 1499.66
Polar Surface Area: 104 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 455.9±5.0 cm3

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