ChemSpider 2D Image | (1S,3R,4S,5S,9R,14R)-14-Hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxy-2-pentanyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1~1,5~]octadec-12-ene-7,11-dione ( non-preferred name) | C32H46O10

(1S,3R,4S,5S,9R,14R)-14-Hydroxy-9-[(1R)-1-hydroxyethyl]-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 ( non-preferred name)

  • Molecular FormulaC32H46O10
  • Average mass590.702 Da
  • Monoisotopic mass590.309082 Da
  • ChemSpider ID34981564

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1S,3R,4S,5S,9R,14R)-14-Hydroxy-9-[(1R)-1-hydroxyethyl]-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 (no n-preferred name) [German] [ACD/IUPAC Name]
(1S,3R,4S,5S,9R,14R)-14-Hydroxy-9-[(1R)-1-hydroxyethyl]-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 ( non-preferred name) [ACD/IUPAC Name]
(1S,3R,4S,5S,9R,14R)-14-Hydroxy-9-[(1R)-1-hydroxyéthyl]-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 ( non-preferred name) [French] [ACD/IUPAC Name]
oscillatoxin B1

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

Density: 1.3±0.1 g/cm3
Boiling Point: 775.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.4±3.0 kJ/mol
Flash Point: 244.5±26.4 °C
Index of Refraction: 1.569
Molar Refractivity: 154.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 327.29
ACD/KOC (pH 5.5): 2196.77
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 325.86
ACD/KOC (pH 7.4): 2187.17
Polar Surface Area: 141 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 470.3±5.0 cm3

Click to predict properties on the Chemicalize site


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