42-hydroxypalytoxin

Structural Information

Molecular Formula

C₁₂₉H₂₂₃N₃O₅₅

SMILES

C[C@H]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCCC[C@@H]([C@@H]([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)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

InChI

InChI=1S/C129H223N3O55/c1-61(29-33-80(143)106(158)101(153)67(7)47-92-110(162)115(167)109(161)90(181-92)36-35-74(137)81(144)50-71-49-72-52-91(179-71)89(178-72)38-37-88-84(147)51-73(60-130)180-88)23-20-28-76(139)103(155)75(138)25-18-13-15-24-69(135)48-93-111(163)116(168)112(164)96(182-93)54-83(146)82(145)53-94-105(157)86(149)56-95(183-94)104(156)79(142)34-32-68(134)31-30-64(4)87(150)59-129(177)125(175)122(174)121(173)124(186-129)108(160)78(141)27-16-10-9-11-19-40-128-58-63(3)57-127(8,187-128)98(185-128)44-62(2)22-14-12-17-26-77(140)107(159)114(166)118(170)120(172)123-119(171)117(169)113(165)97(184-123)55-85(148)100(152)65(5)45-70(136)46-66(6)102(154)126(176)132-42-39-99(151)131-41-21-43-133/h13,15,18,20,23-24,30-31,35-36,39,42,45,62-64,66-98,100-125,133-150,152-175,177H,1,9-12,14,16-17,19,21-22,25-29,32-34,37-38,40-41,43-44,46-60,130H2,2-8H3,(H,131,151)(H,132,176)/b18-13+,23-20-,24-15-,31-30+,36-35-,42-39+,65-45+/t62-,63-,64-,66+,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+,100+,101+,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

AFGYWOQMAMWZKR-AXGWGWBPSA-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,9S)-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]-8,9-dihydroxynonyl]-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-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide

Related CIDs

• CID 90479398
• CID 146684745