Ciguatoxin 4B

CAS Registry Number®

123676-76-6

CAS Name

Ciguatoxin 4B

Molecular Formula

C60H84O16

Molecular Mass

1061.30

Cite this Page

Ciguatoxin 4B.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=123676-76-6 (retrieved 2024-12-23) (CAS RN: 123676-76-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8+/t30-,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-,58+,59+,60-/m1/s1

InChIKey

InChIKey=QFYRPKKCVYDHFZ-OAOKCRGNSA-N

SMILES

C[C@@H]1[C@]2(O[C@@]3([C@@]([C@H]1C)(O[C@@]4([C@@]([C@@H](C)[C@@H]3O)(O[C@@]5([C@@](C4)(O[C@@]6([C@@](C[C@H](C)C5)(O[C@]7(C)[C@@](C6)(O[C@@]8([C@@](C[C@H]7O)(O[C@@]9([C@@](C/C=C\C8)(O[C@@]%10([C@@](C=C9)(O[C@@]%11([C@@](C=C%10)(O[C@@]%12([C@@](C%11)(O[C@@]%13([C@@]([C@H]%12O)(O[C@@H](/C=C/C=C)C=CC%13)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])CCCO2

Canonical SMILES

OC1C2OC(C=CC=C)C=CCC2OC3CC4OC5C=CC6OC7CC(O)C8(OC9CC(C)CC%10OC%11C(OC%12C(OC%13(OCCC%13)C(C)C%12C)C(O)C%11C)CC%10OC9CC8OC7CC=CCC6OC5C=CC4OC13)C

Other Names for this Substance

  • Ciguatoxin, 1,2-didehydro-1,2,54-trideoxy-
  • Spiro[furan-2(3H),2′(3′H)-oxepino[2′′′′,3′′′′:5′′′,6′′′]pyrano[2′′′,3′′′:5′′,6′′]pyrano[2′′,3′′:6′,7′]oxepino[2′,3′:6,7]oxepino[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]oxonin], ciguatoxin deriv.
  • 1,2-Didehydro-1,2,54-trideoxyciguatoxin
  • Gambiertoxin 4b
  • GTX 4b

View All

Deleted or Replaced CAS Registry Numbers

127033-18-5, 153219-52-4

CAS INSIGHTSTM
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