ChemSpider 2D Image | debromoaplysiatoxin | C32H48O10

debromoaplysiatoxin

  • Molecular FormulaC32H48O10
  • Average mass592.718 Da
  • Monoisotopic mass592.324768 Da
  • ChemSpider ID4509004
  • 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)-13-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]octadecan-7,11-dion (no n-preferred name) [German] [ACD/IUPAC Name]
(1S,3R,4S,5S,9R,13S,14R)-13-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]octadecane-7,11-dione ( non-preferred name) [ACD/IUPAC Name]
(1S,3R,4S,5S,9R,13S,14R)-13-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]octadécane-7,11-dione ( non-preferred name) [French] [ACD/IUPAC Name]
debromoaplysiatoxin

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

NSC271679 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 762.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.5±3.0 kJ/mol
Flash Point: 239.0±26.4 °C
Index of Refraction: 1.560
Molar Refractivity: 154.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 381.21
ACD/KOC (pH 5.5): 2450.16
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 379.54
ACD/KOC (pH 7.4): 2439.42
Polar Surface Area: 141 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 477.8±5.0 cm3

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