ChemSpider 2D Image | (2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-{(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-{(8S)-9-[(2R,3R,4R,5R,6S)-6-{(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-{(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-{(2S,3Z,5E,8R,
9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-{(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(Aminomethyl)-3-hydroxytetrahydro-2-furanyl]ethyl}-2,6-dioxabicyclo[3.2.1]oct-3-yl]-3,4-dihydroxy-1-p
enten-1-yl}-3,4,5-trihydroxytetrahydro-2H-py | C129H223N3O54

(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-{(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-{(8S)-9-[(2R,3R,4R,5R,6S)-6-{(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-{(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-{(2S,3Z,5E,8R, 9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-{(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(Aminomethyl)-3-hydroxytetrahydro-2-furanyl]ethyl}-2,6-dioxabicyclo[3.2.1]oct-3-yl]-3,4-dihydroxy-1-p enten-1-yl}-3,4,5-trihydroxytetrahydro-2H-py

  • Molecular FormulaC129H223N3O54
  • Average mass2680.139 Da
  • Monoisotopic mass2678.479492 Da
  • ChemSpider ID9280425
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 64 of 64 defined stereocentres


More details:






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

(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-{(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-{(8S)-9-[(2R,3R,4R,5R,6S)-6-{(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-{(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-{(2S,3Z,5E,8R, 9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-{(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(Aminomethyl)-3-hydroxytetrahydro-2-furanyl]ethyl}-2,6-dioxabicyclo[3.2.1]oct-3-yl]-3,4-dihydroxy-1-p enten-1-yl}-3,4,5-trihydroxytetrahydro-2H-py [ACD/IUPAC Name]
(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-{(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-{(8S)-9-[(2R,3R,4R,5R,6S)-6-{(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-{(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-{(2S,3Z,5E,8R, 9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-{(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(Aminomethyl)-3-hydroxytetrahydro-2-furanyl]ethyl}-2,6-dioxabicyclo[3.2.1]oct-3-yl]-3,4-dihydroxy-1-p enten-1-yl}-3,4,5-trihydroxytetrahydro-2H-py [German] [ACD/IUPAC Name]
(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-{(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-{(8S)-9-[(2R,3R,4R,5R,6S)-6-{(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-{(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-{(2S,3Z,5E,8R, 9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-{(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(Aminométhyl)-3-hydroxytétrahydro-2-furanyl]éthyl}-2,6-dioxabicyclo[3.2.1]oct-3-yl]-3,4-dihydroxy-1-p entén-1-yl}-3,4,5-trihydroxytétrahydro-2H-py [French] [ACD/IUPAC Name]
77734-91-9 [RN]
palytoxin
PTX

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.607
Molar Refractivity: 671.8±0.3 cm3
#H bond acceptors: 57
#H bond donors: 46
#Freely Rotating Bonds: 80
#Rule of 5 Violations: 3
ACD/LogP: -15.99
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 1026 Å2
Polarizability: 266.3±0.5 10-24cm3
Surface Tension: 72.7±3.0 dyne/cm
Molar Volume: 1944.9±3.0 cm3

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