Homopalytoxin

Structural Information

Molecular Formula

C₁₃₀H₂₂₅N₃O₅₄

SMILES

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)NCCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)O)C

InChI

InChI=1S/C130H225N3O54/c1-63(30-34-82(144)109(159)104(154)69(7)48-94-112(162)118(168)111(161)92(181-94)37-36-77(139)83(145)52-74-51-75-54-93(179-74)91(178-75)39-38-90-86(148)53-76(62-131)180-90)24-22-29-79(141)106(156)78(140)27-18-13-16-26-71(136)49-95-113(163)119(169)114(164)98(182-95)56-85(147)84(146)55-96-108(158)88(150)58-97(183-96)107(157)81(143)35-33-70(135)32-31-66(4)89(151)61-130(177)126(175)124(174)116(166)100(185-130)50-72(137)25-15-10-9-11-19-41-129-60-65(3)59-128(8,187-129)101(186-129)45-64(2)23-14-12-17-28-80(142)110(160)117(167)121(171)123(173)125-122(172)120(170)115(165)99(184-125)57-87(149)103(153)67(5)46-73(138)47-68(6)105(155)127(176)133-43-40-102(152)132-42-20-21-44-134/h13,16,18,22,24,26,31-32,36-37,40,43,46,64-66,68-101,103-126,134-151,153-175,177H,1,9-12,14-15,17,19-21,23,25,27-30,33-35,38-39,41-42,44-45,47-62,131H2,2-8H3,(H,132,152)(H,133,176)/b18-13+,24-22-,26-16-,32-31+,37-36-,43-40+,67-46+/t64-,65-,66-,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+,101+,103+,104+,105-,106-,107+,108-,109+,110-,111+,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122-,123-,124+,125-,126+,128+,129-,130-/m0/s1

InChIKey

GDKFXCQRNWUOIE-LKMPUFGSSA-N

Compound name

(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(4-hydroxybutylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide

Related CIDs

• CID 138453969