ChemSpider 2D Image | (5R,6E)-10-{(4R,6S)-6-[(1S,2R,3S,11R)-12-{5-[(8S)-9-{(4S,6S)-6-[(4E)-10-{(4S)-6-[(2R)-4-{(3R,5S)-6-[(3Z,5E,10S,12Z,19S,20S)-21-{(3S,5R)-6-[(1Z)-5-(7-{2-[(2R,3R)-5-(Aminomethyl)-3-hydroxytetrahydro-2-f uranyl]ethyl}-2,6-dioxabicyclo[3.2.1]oct-3-yl)-3,4-dihydroxy-1-penten-1-yl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylene-3,5,12-henicosatrien-1-yl]-3 ,4,5-trihydroxytetrahydro-2H-pyran-2-yl}-2,3 | C129H223N3O54

(5R,6E)-10-{(4R,6S)-6-[(1S,2R,3S,11R)-12-{5-[(8S)-9-{(4S,6S)-6-[(4E)-10-{(4S)-6-[(2R)-4-{(3R,5S)-6-[(3Z,5E,10S,12Z,19S,20S)-21-{(3S,5R)-6-[(1Z)-5-(7-{2-[(2R,3R)-5-(Aminomethyl)-3-hydroxytetrahydro-2-f uranyl]ethyl}-2,6-dioxabicyclo[3.2.1]oct-3-yl)-3,4-dihydroxy-1-penten-1-yl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylene-3,5,12-henicosatrien-1-yl]-3 ,4,5-trihydroxytetrahydro-2H-pyran-2-yl}-2,3

  • Molecular FormulaC129H223N3O54
  • Average mass2680.139 Da
  • Monoisotopic mass2678.479492 Da
  • ChemSpider ID17208207

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 20 of 64 defined stereocentres

More details:

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

(5R,6E)-10-{(4R,6S)-6-[(1S,2R,3S,11R)-12-{5-[(8S)-9-{(4S,6S)-6-[(4E)-10-{(4S)-6-[(2R)-4-{(3R,5S)-6-[(3Z,5E,10S,12Z,19S,20S)-21-{(3S,5R)-6-[(1Z)-5-(7-{2-[(2R,3R)-5-(Aminomethyl)-3-hydroxytetrahydro-2-f uranyl]ethyl}-2,6-dioxabicyclo[3.2.1]oct-3-yl)-3,4-dihydroxy-1-penten-1-yl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylen-3,5,12-henicosatrien-1-yl]-3, 4,5-trihydroxytetrahydro-2H-pyran-2-yl}-2,3- [German] [ACD/IUPAC Name]
(5R,6E)-10-{(4R,6S)-6-[(1S,2R,3S,11R)-12-{5-[(8S)-9-{(4S,6S)-6-[(4E)-10-{(4S)-6-[(2R)-4-{(3R,5S)-6-[(3Z,5E,10S,12Z,19S,20S)-21-{(3S,5R)-6-[(1Z)-5-(7-{2-[(2R,3R)-5-(Aminomethyl)-3-hydroxytetrahydro-2-f uranyl]ethyl}-2,6-dioxabicyclo[3.2.1]oct-3-yl)-3,4-dihydroxy-1-penten-1-yl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylene-3,5,12-henicosatrien-1-yl]-3 ,4,5-trihydroxytetrahydro-2H-pyran-2-yl}-2,3 [ACD/IUPAC Name]
(5R,6E)-10-{(4R,6S)-6-[(1S,2R,3S,11R)-12-{5-[(8S)-9-{(4S,6S)-6-[(4E)-10-{(4S)-6-[(2R)-4-{(3R,5S)-6-[(3Z,5E,10S,12Z,19S,20S)-21-{(3S,5R)-6-[(1Z)-5-(7-{2-[(2R,3R)-5-(Aminométhyl)-3-hydroxytétrahydro-2-f uranyl]éthyl}-2,6-dioxabicyclo[3.2.1]oct-3-yl)-3,4-dihydroxy-1-pentén-1-yl]-3,4,5-trihydroxytétrahydro-2H-pyran-2-yl}-2,8,9,10,17,18,19-heptahydroxy-20-méthyl-14-méthylène-3,5,12-hénicosatrién-1-yl]-3 ,4,5-trihydroxytétrahydro-2H-pyran-2-yl}-2,3 [French] [ACD/IUPAC Name]
palytoxin

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

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

Click to predict properties on the Chemicalize site


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