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Basic Information
CAS No.: 77734-91-9
Name: PALYTOXIN
Article Data: 1
Molecular Structure:
Molecular Structure of 77734-91-9 (PALYTOXIN)
Formula: C129H223N3O54
Molecular Weight: 2680.18
Synonyms: Palytoxin;
Density: 1.378±0.06 g/cm3(Predicted)
Melting Point: decomposes at 300 °C
Solubility: Very soluble in water
Appearance: white amorphous hygroscopic solid
Hazard Symbols: VeryT+
Risk Codes: 45-26/27/28
Safety: 53-22-28-36/37-45
Transport Information: UN 3462
PSA: 1026.18000
LogP: -7.15750
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Specification

The PTX, with the CAS registry number 77734-91-9, is also known as Palytoxin. PTX is a natural compound that is produced by several marine species and can be found in many more species due to accumulation. This chemical's molecular formula is C129H223N3O54 and molecular weight is 2680.14. What's more, its systematic name is (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-hydroxy-tetrahydrofuran-2-yl]ethyl]-2, 6-dioxabicyclo[3.2.1]octan-3-yl]-3, 4-dihydroxy-pent-1-enyl]-3, 4, 5-trihydroxy-tetrahydropyran-2-yl]-2, 8, 9, 10, 17, 18, 19-heptahydroxy-20-methyl-14-methylene-henicosa-3, 5, 12-trienyl]-3, 4, 5-trihydroxy-tetrahydropyran-2-yl]-2, 3-dihydroxy-butyl]-4, 5-dihydroxy-tetrahydropyran-2-yl]-2, 6, 9, 10-tetrahydroxy-3-methyl-dec-4-enyl]-3, 4, 5, 6-tetrahydroxy-tetrahydropyran-2-yl]-8-hydroxy-nonyl]-1, 3-dimethyl-6, 8-dioxabicyclo[3.2.1]octan-7-yl]-1, 2, 3, 4, 5-pentahydroxy-11-methyl-dodecyl]-3, 4, 5-trihydroxy-tetrahydropyran-2-yl]-2, 5, 8, 9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxo-prop-1-enyl]-3, 7-dimethyl-dec-6-enamide. In addition, PTX can be produced by Palytoxin carboxylic acid. Besides, it must be stored in airtight containers and placed in a dry, cool place at 2-8 °C. Meanwhile, it should avoid contact with oxidant, light, heat.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is very toxic by inhalation, in contact with skin and if swallowed. And this chemical may cause cancer. In addition, the dust of this chemical can not be breathed. During using it, wear suitable protective clothing and gloves. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1) SMILES: CC1CC2(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
(2) InChI: InChI=1/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
(3) InChIKey: CWODDUGJZSCNGB-HQNRRURTBU