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Ciguatoxin CTX 3C

CAT: 1299-RM-C090704-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C090704-01Size:10 mg
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CAS Number
148471-85-6
Synonyms
(2R,2'Z,4a'S,5a'R,6a'S,7a'R,8a'S,9a'R,10'S,11'S,13a'S,14'S,15'S,15a'R,16a'S,18'R,19a'R,20a'S,21'R,22a'R,23a'S,26a'R,27a'S,28a'R,29a'S,34a'R,35'R,35a'S,36a'R,38a'S,39a'R) -10',11',15',18',20a'-pentamethyl-1',4,4',4a',5,5a',6',6a',7a',8',8a',9a',10',11',13a',14',15',15a',16a',17',18',19',19a',20a',21',22',22a',23a',26',26a',27a',28',28a',29a',30',33',34a',35',35a',36a',38a',39a'-dotetracontahydro-3H-spiro[furan-2,12'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':7,8]oxocino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-14',21',35'-triol
Molecular Formula
C57H82O16
Molecular Weight
1023.27
Target Alternative Name
Ciclesonide

Chemical Information

Ciguatoxin 3C

Ciguatoxin CTX3C is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused tetrahydrofuran. It has a role as a metabolite.

CAS Number148471-85-6
PubChem CID23427919
IUPAC Name(1R,3S,4Z,7R,9S,11R,13S,19R,20R,21S,23R,26S,28R,30Z,33S,35R,37S,39R,41S,43R,44S,45S,46R,48S,49S,50S,51R,53S,55R,57R,59S,60R)-44,45,50,55,59-pentamethylspiro[2,8,12,18,22,27,34,38,42,47,52,58-dodecaoxadodecacyclo[31.28.0.03,28.07,26.09,23.011,21.013,19.035,59.037,57.039,53.041,51.043,48]henhexaconta-4,15,24,30-tetraene-46,2'-oxolane]-20,49,60-triol
Molecular FormulaC57H82O16
Molecular Weight1023.2
XLogP4.7
Topological Polar Surface Area181
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count16
Rotatable Bond Count0
Heavy Atom Count73
Formal Charge0
Complexity2090
SMILES
C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)CCCO5)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C\C[C@@H]9[C@@H](O8)/C=C\C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)CC=CCO3)O)O)(O[C@@H]6C1)C
InChI
InChI=1S/C57H82O16/c1-28-22-39-41(25-45-51(70-39)30(3)49(59)55-52(71-45)29(2)31(4)57(73-55)19-11-21-62-57)67-43-27-48-56(5,72-44(43)23-28)47(58)26-42-35(68-48)13-7-6-12-32-33(65-42)15-10-16-34-36(63-32)17-18-37-40(64-34)24-46-54(69-37)50(60)53-38(66-46)14-8-9-20-61-53/h6-10,15,17-18,28-55,58-60H,11-14,16,19-27H2,1-5H3/b7-6-,15-10-/t28-,29+,30+,31+,32-,33+,34-,35+,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55+,56+,57-/m1/s1
InChIKey
BFXGFCYTZARNGN-YUTMJQEESA-N
Chemical Structure
2D Structure
2D structure of Ciguatoxin 3C
CAS: 148471-85-6
CID: 23427919
Formula: C57H82O16
MW: 1023.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1023.2
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count16
Rotatable Bond Count0
Exact Mass1022.56028652
Monoisotopic Mass1022.56028652
Topological Polar Surface Area181 Ų
Heavy Atom Count73
Formal Charge0
Complexity2090
Isotope Atom Count0
Defined Atom Stereocenter Count30
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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