ChemSpider 2D Image | CTX3C | C57H82O16

CTX3C

  • Molecular FormulaC57H82O16
  • Average mass1023.251 Da
  • Monoisotopic mass1022.560303 Da
  • ChemSpider ID10474447
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 30 of 30 defined stereocentres


More details:



Featured data source



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

(1'S,2R,2'S,4a'S,5'S,6'S,6a'R,7a'S,9'R,10a'R,11a'S,12'R,13a'R,14a'S,15'Z,17a'R,18a'S,19a'R,20a'S,25a'R,26'R,26a'S,27a'R,29a'S,30a'R,32'Z,34a'S,35a'R,36a'S,37a'R,38a'S,39a'R)-1',2',6',9',11a'-Pentameth yl-1',2',4,4a',5,5',6',6a',7a',8',9',10',10a',11a',12',13',13a',14a',17',17a',18a',19',19a',20a',21',24',25a',26',26a',27a',29a',30a',31',34',34a',35a',36',36a',37a',38',38a',39a'-dotetracontahydro-3H -spiro[furan-2,3'-oxepino[2'''',3'''':5''',6 [ACD/IUPAC Name]
148471-85-6 [RN]
Ciguatoxin 3C
CTX3C
(1'S,2R,2'S,4a'S,5'S,6'S,6a'R,7a'S,9'R,10a'R,11a'S,12'R,13a'R,14a'S,15'Z,17a'R,18a'S,19a'R,20a'S,25a'R,26'R,26a'S,27a'R,29a'S,30a'R,32'Z,34a'S,35a'R,36a'S,37a'R,38a'S,39a'R)-1',2',6',9',11a'-pentameth
,3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-5',12',26'-triol
Ciguatoxin CTX 3C
ciguatoxin CTX3C
ciguatoxinctx 3c
CTX-3C
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.610
Molar Refractivity: 265.7±0.4 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 3
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 7.05
ACD/BCF (pH 5.5): 134643.14
ACD/KOC (pH 5.5): 163323.23
ACD/LogD (pH 7.4): 7.05
ACD/BCF (pH 7.4): 134642.84
ACD/KOC (pH 7.4): 163322.88
Polar Surface Area: 181 Å2
Polarizability: 105.3±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 766.5±5.0 cm3

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