ChemSpider 2D Image | (-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol | C32H38O12

(-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol

  • Molecular FormulaC32H38O12
  • Average mass614.637 Da
  • Monoisotopic mass614.236328 Da
  • ChemSpider ID26607197

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol
(1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-Hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(3-hydroxy-2-methoxyphenyl)-1,3-propandiol [German] [ACD/IUPAC Name]
(1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-Hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(3-hydroxy-2-methoxyphenyl)-1,3-propanediol [ACD/IUPAC Name]
(1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-Hydroxy-3,5-diméthoxyphényl)tétrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-diméthoxyphénoxy}-1-(3-hydroxy-2-méthoxyphényl)-1,3-propanediol [French] [ACD/IUPAC Name]
1,3-Propanediol, 2-[2,6-dimethoxy-4-[(1R,3aS,4R,6aS)-tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenoxy]-1-(3-hydroxy-2-methoxyphenyl)-, (1R,2S)- [ACD/Index Name]
(1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(3-hydroxy-2-methoxyphenyl)propane-1,3-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1797763/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 846.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.8±3.0 kJ/mol
Flash Point: 465.5±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 158.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.07
ACD/KOC (pH 5.5): 168.75
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.00
ACD/KOC (pH 7.4): 167.34
Polar Surface Area: 155 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 464.1±3.0 cm3

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