Palytoxin

CAS Registry Number®

77734-91-9
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CAS Name

Palytoxin

Molecular Formula

C129H223N3O54

Molecular Mass

2680.14

Cite this Page

Palytoxin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=77734-91-9 (retrieved 2024-04-26) (CAS RN: 77734-91-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-150,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,151)(H,132,175)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+,66-45+/t63-,64-,65-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1

InChIKey

InChIKey=CWODDUGJZSCNGB-HQNRRURTSA-N

SMILES

C(CCCCCC[C@@H](C[C@H]1O[C@](C[C@@H]([C@H](/C=C/[C@H](CC[C@H]([C@@H](O)[C@]2(O[C@H](C[C@H]([C@@H](C[C@H]3O[C@@H](C[C@@H](\C=C/C=C/C[C@H]([C@@H]([C@@H](C/C=C\C(CC[C@@H]([C@H]([C@@H]([C@@H](C[C@H]4O[C@H](/C=C\[C@H]([C@@H](C[C@H]5O[C@@]6([C@@H](CC[C@H]7O[C@H](CN)C[C@H]7O)O[C@](C5)(C6)[H])[H])O)O)[C@@H](O)[C@H](O)[C@H]4O)C)O)O)O)=C)O)O)O)O)[C@H](O)[C@@H](O)[C@@H]3O)O)O)[C@@H](O)[C@H](O)C2)[H])O)O)C)O)(O)[C@H](O)[C@H](O)[C@H]1O)O)[C@@]89O[C@@](C)([C@@H](C[C@H](CCCCC[C@H]([C@@H]([C@@H]([C@H]([C@H](O)[C@]%10(O[C@H](C[C@@H]([C@@H](/C(=C/[C@@H](C[C@H]([C@@H](C(N/C=C/C(NCCCO)=O)=O)O)C)O)/C)O)O)[C@H](O)[C@@H](O)[C@@H]%10O)[H])O)O)O)O)C)O8)C[C@H](C)C9

Canonical SMILES

O=C(C=CNC(=O)C(O)C(C)CC(O)C=C(C)C(O)C(O)CC1OC(C(O)C(O)C(O)C(O)C(O)CCCCCC(C)CC2OC3(OC2(C)CC(C)C3)CCCCCCCC(O)CC4OC(O)(CC(O)C(C=CC(O)CCC(O)C(O)C5OC(CC(O)C(O)CC6OC(CC(O)C=CC=CCC(O)C(O)C(O)CC=CC(=C)CCC(O)C(O)C(O)C(C)CC7OC(C=CC(O)C(O)CC8OC9CC(OC9CCC%10OC(CN)CC%10O)C8)C(O)C(O)C7O)C(O)C(O)C6O)C(O)C(O)C5)C)C(O)C(O)C4O)C(O)C(O)C1O)NCCCO

Other Names for this Substance

  • Palytoxin (C43-C47-hemiacetal)
  • Palytoxin (C51-55-hemiacetal)
  • 6,8-Dioxabicyclo[3.2.1]octane, palytoxin deriv.
  • 2,6-Dioxabicyclo[3.2.1]octane, palytoxin deriv.
  • Palytoxin from Hawaiian Palythoatoxica

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