A1MA6

palytoxin

Created:2025-07-16
Last modified:  2025-10-01

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Chemical Details

Formal Charge0
Atom Count409
Chiral Atom Count64
Bond Count418
Aromatic Bond Count0
2D diagram of A1MA6
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Chemical Component Summary

Namepalytoxin
Systematic Name (OpenEye OEToolkits)(~{E},2~{S},3~{R},5~{R},8~{R},9~{S})-10-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[(1~{S},2~{R},3~{S},4~{S},5~{R},11~{S})-12-[(1~{R},3~{S},5~{S},7~{R})-5-[(8~{S})-9-[(2~{R},3~{R},4~{R},5~{R},6~{S})-6-[(~{E},2~{S},3~{S},6~{S},9~{R},10~{R})-10-[(2~{S},4~{R},5~{S},6~{R})-6-[(2~{R},3~{R})-4-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(2~{S},3~{Z},5~{E},8~{R},9~{S},10~{R},12~{Z},17~{S},18~{R},19~{R},20~{R})-21-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[(~{Z},3~{R},4~{R})-5-[(1~{S},3~{R},5~{R},7~{R})-7-[2-[(2~{R},3~{R},5~{S})-5-(aminomethyl)-3-oxidanyl-oxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-bis(oxidanyl)pent-1-enyl]-3,4,5-tris(oxidanyl)oxan-2-yl]-20-methyl-14-methylidene-2,8,9,10,17,18,19-heptakis(oxidanyl)henicosa-3,5,12-trienyl]-3,4,5-tris(oxidanyl)oxan-2-yl]-2,3-bis(oxidanyl)butyl]-4,5-bis(oxidanyl)oxan-2-yl]-3-methyl-2,6,9,10-tetrakis(oxidanyl)dec-4-enyl]-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]-8-oxidanyl-nonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-11-methyl-1,2,3,4,5-pentakis(oxidanyl)dodecyl]-3,4,5-tris(oxidanyl)oxan-2-yl]-3,7-dimethyl-2,5,8,9-tetrakis(oxidanyl)-~{N}-[(~{E})-3-oxidanylidene-3-(3-oxidanylpropylamino)prop-1-enyl]dec-6-enamide
FormulaC129 H223 N3 O54
Molecular Weight2,680.139
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH](CCCCC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O[CH](C[CH](O)[CH](O)C(C)=C[CH](O)C[CH](C)[CH](O)C(=O)NC=CC(=O)NCCCO)[CH](O)[CH](O)[CH]1O)C[CH]2O[C]3(CCCCCCC[CH](O)C[CH]4O[C](O)(C[CH](O)[CH](C)C=C[CH](O)CC[CH](O)[CH](O)[CH]5C[CH](O)[CH](O)[CH](C[CH](O)[CH](O)C[CH]6O[CH](C[CH](O)C=CC=CC[CH](O)[CH](O)[CH](O)CC=CC(=C)CC[CH](O)[CH](O)[CH](O)[CH](C)C[CH]7O[CH](C=C[CH](O)[CH](O)C[CH]8C[CH]9C[CH](O8)[CH](CC[CH]%10O[CH](CN)C[CH]%10O)O9)[CH](O)[CH](O)[CH]7O)[CH](O)[CH](O)[CH]6O)O5)[CH](O)[CH](O)[CH]4O)C[CH](C)C[C]2(C)O3
SMILESOpenEye OEToolkits2.0.7CC1CC2(C(OC(C1)(O2)CCCCCCCC(CC3C(C(C(C(O3)(CC(C(C)C=CC(CCC(C(C4CC(C(C(O4)CC(C(CC5C(C(C(C(O5)CC(C=CC=CCC(C(C(CC=CC(=C)CCC(C(C(C(C)CC6C(C(C(C(O6)C=CC(C(CC7CC8CC(O7)C(O8)CCC9C(CC(O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)CC(C)CCCCCC(C(C(C(C(C1C(C(C(C(O1)CC(C(C(=CC(CC(C)C(C(=O)NC=CC(=O)NCCCO)O)O)C)O)O)O)O)O)O)O)O)O)O)C
Canonical SMILESCACTVS3.385 C[C@@H](CCCCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H](C[C@H](O)[C@H](O)/C(C)=C/[C@H](O)C[C@@H](C)[C@H](O)C(=O)N\C=C\C(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@H]2O[C@]3(CCCCCCC[C@H](O)C[C@H]4O[C@@](O)(C[C@H](O)[C@@H](C)\C=C\[C@@H](O)CC[C@@H](O)[C@@H](O)[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C[C@@H](O)[C@H](O)C[C@H]6O[C@@H](C[C@H](O)\C=C/C=C/C[C@@H](O)[C@H](O)[C@H](O)C\C=C/C(=C)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]7O[C@H](\C=C/[C@@H](O)[C@H](O)C[C@@H]8C[C@@H]9C[C@H](O8)[C@@H](CC[C@H]%10O[C@H](CN)C[C@H]%10O)O9)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@@H](O)[C@@H]6O)O5)[C@H](O)[C@H](O)[C@H]4O)C[C@@H](C)C[C@@]2(C)O3
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCCC[C@@H](C[C@@H]3[C@@H]([C@H]([C@H]([C@@](O3)(C[C@@H]([C@@H](C)/C=C/[C@H](CC[C@H]([C@H]([C@@H]4C[C@H]([C@@H]([C@H](O4)C[C@H]([C@@H](C[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C[C@@H](/C=C\C=C\C[C@H]([C@@H]([C@@H](C/C=C\C(=C)CC[C@@H]([C@H]([C@@H]([C@H](C)C[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)/C=C\[C@H]([C@@H](C[C@@H]7C[C@@H]8C[C@H](O7)[C@H](O8)CC[C@@H]9[C@@H](C[C@H](O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C[C@@H](C)CCCCC[C@H]([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C[C@@H]([C@@H](/C(=C/[C@@H](C[C@@H](C)[C@@H](C(=O)N/C=C/C(=O)NCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)O)C
InChIInChI1.06 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
InChIKeyInChI1.06 CWODDUGJZSCNGB-HQNRRURTSA-N

Related Resource References

Resource NameReference
PubChem 11105289
ChEBI CHEBI:146207