ChemSpider 2D Image | 31-noroscillatoxin B | C31H44O10

31-noroscillatoxin B

  • Molecular FormulaC31H44O10
  • Average mass576.675 Da
  • Monoisotopic mass576.293457 Da
  • ChemSpider ID10380278

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1S,3R,4S,5S,9R,12Z)-14-Hydroxy-9-(hydroxymethyl)-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxy-2-pentanyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-en-7,11-dion [German] [ACD/IUPAC Name]
(1S,3R,4S,5S,9R,12Z)-14-Hydroxy-9-(hydroxymethyl)-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxy-2-pentanyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione [ACD/IUPAC Name]
(1S,3R,4S,5S,9R,12Z)-14-Hydroxy-9-(hydroxyméthyl)-3-[(2S,5S)-5-(3-hydroxyphényl)-5-méthoxy-2-pentanyl]-4,14,16,16-tétraméthyl-2,6,10,17-tétraoxatricyclo[11.3.1.11,5]octadéc-12-ène-7,11-dione [French] [ACD/IUPAC Name]
2,6,10,17-Tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione, 14-hydroxy-9-(hydroxymethyl)-3-[(1S,4S)-4-(3-hydroxyphenyl)-4-methoxy-1-methylbutyl]-4,14,16,16-tetramethyl-, (1S,3R,4S,5S,9R,12Z)- [ACD/Index Name]
31-noroscillatoxin B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 773.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.1±3.0 kJ/mol
Flash Point: 246.3±26.4 °C
Index of Refraction: 1.573
Molar Refractivity: 149.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.31
ACD/KOC (pH 5.5): 1523.65
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.45
ACD/KOC (pH 7.4): 1516.99
Polar Surface Area: 141 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 453.7±5.0 cm3

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