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Substance Name: 42-Hydroxypalytoxin
RN: 1544691-76-0
UNII: IB826O2414
InChIKey: AFGYWOQMAMWZKR-AXGWGWBPSA-N

Note

  • Isolated from a Palythoa species.

Molecular Formula

  • C129-H223-N3-O55

Molecular Weight

  • 2696.1467
 
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Names and Synonyms

Name of Substance

  • 42-Hydroxypalytoxin

Synonyms

  • 42-Hydroxypalytoxin
  • 42-Hydroxypalytoxin from palythoa tuberculosa
  • 42S-Hydroxy-50S-palytoxin
  • UNII-IB826O2414

Registry Numbers

CAS Registry Number

  • 1544691-76-0

FDA UNII

  • IB826O2414

System Generated Number

  • 1544691760

Structure Descriptors

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

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