ChemSpider 2D Image | Aplysiatoxin | C32H47BrO10

Aplysiatoxin

  • Molecular FormulaC32H47BrO10
  • Average mass671.614 Da
  • Monoisotopic mass670.235229 Da
  • ChemSpider ID10282349
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-Brom-5-hydroxyphenyl)-5-methoxy-2-pentanyl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecan-7,11-d ion [German] [ACD/IUPAC Name]
(1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-Bromo-5-hydroxyphenyl)-5-methoxy-2-pentanyl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11 -dione [ACD/IUPAC Name]
(1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-Bromo-5-hydroxyphényl)-5-méthoxy-2-pentanyl]-13-hydroxy-9-[(1R)-1-hydroxyéthyl]-4,14,16,16-tétraméthyl-2,6,10,17-tétraoxatricyclo[11.3.1.11,5]octadécane-7,11 -dione [French] [ACD/IUPAC Name]
(1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-Bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione (non-preferred name)
Aplysiatoxin [Wiki]
52659-57-1 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 790.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.6±3.0 kJ/mol
Flash Point: 431.7±32.9 °C
Index of Refraction: 1.575
Molar Refractivity: 162.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1729.43
ACD/KOC (pH 5.5): 7232.08
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1701.87
ACD/KOC (pH 7.4): 7116.82
Polar Surface Area: 141 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 490.4±5.0 cm3

Click to predict properties on the Chemicalize site


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