ChemSpider 2D Image | (2R,2'R,3a'S,4a'R,5'S,6'S,6a'S,9'S,10'S,10a'R,11a'S,12a'R,13a'S,14a'R,15a'S,17'E,19a'R,20a'S,22a'R,23a'S,24'R,24a'R,26'R,29a'S,30a'R,31a'S,32a'R,34a'S,35a'R,37'R,37a'S,38a'R)-26'-[(1E,3S)-3,4-Dihydrox y-1-buten-1-yl]-2',5',9',10',37a'-pentamethyl-1',3',3a',4,4a',5,5',6',6a',9',10',10a',11a',12',12a',13a',14',14a',15a',16',19',19a',20a',22a',23a',24',24a',26',29',29a',30a',31',31a',32a',34a',35a',36 ',37',37a',38a'-tetracontahydro-2'H,3H-spiro | C60H86O18

(2R,2'R,3a'S,4a'R,5'S,6'S,6a'S,9'S,10'S,10a'R,11a'S,12a'R,13a'S,14a'R,15a'S,17'E,19a'R,20a'S,22a'R,23a'S,24'R,24a'R,26'R,29a'S,30a'R,31a'S,32a'R,34a'S,35a'R,37'R,37a'S,38a'R)-26'-[(1E,3S)-3,4-Dihydrox y-1-buten-1-yl]-2',5',9',10',37a'-pentamethyl-1',3',3a',4,4a',5,5',6',6a',9',10',10a',11a',12',12a',13a',14',14a',15a',16',19',19a',20a',22a',23a',24',24a',26',29',29a',30a',31',31a',32a',34a',35a',36 ',37',37a',38a'-tetracontahydro-2'H,3H-spiro

  • Molecular FormulaC60H86O18
  • Average mass1095.314 Da
  • Monoisotopic mass1094.581421 Da
  • ChemSpider ID4948316

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 32 of 32 defined stereocentres

More details:

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

(2R,2'R,3a'S,4a'R,5'S,6'S,6a'S,9'S,10'S,10a'R,11a'S,12a'R,13a'S,14a'R,15a'S,17'E,19a'R,20a'S,22a'R,23a'S,24'R,24a'R,26'R,29a'S,30a'R,31a'S,32a'R,34a'S,35a'R,37'R,37a'S,38a'R)-26'-[(1E,3S)-3,4-Dihydrox y-1-buten-1-yl]-2',5',9',10',37a'-pentamethyl-1',3',3a',4,4a',5,5',6',6a',9',10',10a',11a',12',12a',13a',14',14a',15a',16',19',19a',20a',22a',23a',24',24a',26',29',29a',30a',31',31a',32a',34a',35a',36 ',37',37a',38a'-tetracontahydro-2'H,3H-spiro [ACD/IUPAC Name]
139341-09-6 [RN]
52-Epiciguatoxin 2
52-Epiciguatoxin 3
54-Deoxyciguatoxin
Ciguatoxin 3
Ciguatoxin CTX 3
CTX 3
CTX-3
Pacific Ciguatoxin 3
More...

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

  • Miscellaneous

    • Toxicity:

      Organic Compound; Ether; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Natural Compound Toxin, Toxin-Target Database T3D2465

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: 1.621
Molar Refractivity: 282.6±0.4 cm3
#H bond acceptors: 18
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 4
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12109.44
ACD/KOC (pH 5.5): 29126.53
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12109.39
ACD/KOC (pH 7.4): 29126.40
Polar Surface Area: 221 Å2
Polarizability: 112.0±0.5 10-24cm3
Surface Tension: 63.9±5.0 dyne/cm
Molar Volume: 802.9±5.0 cm3

Click to predict properties on the Chemicalize site


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