ChemSpider 2D Image | anhydrodebromoaplysiatoxin | C32H46O9

anhydrodebromoaplysiatoxin

  • Molecular FormulaC32H46O9
  • Average mass574.702 Da
  • Monoisotopic mass574.314209 Da
  • ChemSpider ID348367

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3R,4S,5S,9R)-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-13-en-7,11-dion (non-preferred nam e) [German] [ACD/IUPAC Name]
(1S,3R,4S,5S,9R)-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-13-ene-7,11-dione (non-preferred n ame) [ACD/IUPAC Name]
(1S,3R,4S,5S,9R)-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-13-ène-7,11-dione (non-preferred n ame) [French] [ACD/IUPAC Name]
anhydrodebromoaplysiatoxin
Anhydro-
Anhydrodebromaplysiatoxin
debromoaplysiatoxin

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

NSC694448 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 755.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.4±3.0 kJ/mol
Flash Point: 238.2±26.4 °C
Index of Refraction: 1.558
Molar Refractivity: 152.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1104.33
ACD/KOC (pH 5.5): 5246.19
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1099.51
ACD/KOC (pH 7.4): 5223.26
Polar Surface Area: 121 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 472.6±5.0 cm3

Click to predict properties on the Chemicalize site


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