ChemSpider 2D Image | (1S,3R,4S,9R,13S,14R)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1~1,5~]octadecane-7,11-dione (non-preferred name) | C32H48O10

(1S,3R,4S,9R,13S,14R)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione (non-preferred name)

  • Molecular FormulaC32H48O10
  • Average mass592.718 Da
  • Monoisotopic mass592.324768 Da
  • ChemSpider ID23123846

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1S,3R,4S,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 (non-p referred name) [German] [ACD/IUPAC Name]
(1S,3R,4S,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,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]
(1S,3R,4S,9R,13S,14R)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione (non-preferred name)
(1S,3R,4S,9R,13S,14R)-13-Hydroxy-9-((R)-1-hydroxy-ethyl)-3-[(1S,4S)-4-(3-hydroxy-phenyl)-4-methoxy-1-methyl-butyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxa-tricyclo[11.3.1.1*1,5*]octadecane-7,11-dione
(1S,3R,4S,9R,13S,14R)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1(1,5)]octadecane-7,11-dione
17-Debromoaplysiatoxin
52423-28-6 [RN]
debromoaplysiatoxin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL282159/
  • Miscellaneous

    • Chemical Class:

      A member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is lacking the bromo substituent on the benzene ring at the position <ital>para</ital> to the phenolic hyd roxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. ChEBI CHEBI:4344
      A member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is lacking the bromo substituent on the benzene ring at the position para to the phenolic hyd; roxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4344
      A member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is lacking the bromo substituent on the benzene ring at the position para to the phenolic hydroxy group. I t is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. ChEBI CHEBI:4344

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

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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