Maitotoxin, disodium salt

CAS Registry Number®

59392-53-9
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CAS Name

Maitotoxin, disodium salt

Molecular Formula

C164H258O68S2.2Na

Cite this Page

Maitotoxin, disodium salt.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?ref=59392-53-9 (retrieved 2021-09-26) (CAS RN: 59392-53-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C164H258O68S2.2Na/c1-24-26-65(2)68(5)41-74(168)117(179)85-33-36-152(11)106(203-85)55-109-162(21,231-152)64-161(20)105(210-109)51-89-83(220-161)28-25-27-82-99(199-89)59-157(16)108(202-82)56-107-153(12,230-157)39-38-151(10)112(211-107)61-158(17)111(224-151)54-101(176)163(22,232-158)103-32-31-84-90(204-103)53-110-156(15,219-84)62-113-150(9,223-110)37-34-102-155(14,225-113)63-114-164(23,227-102)147(192)149-159(18,226-114)58-81(175)134(218-149)133-79(173)47-93-136(216-133)120(182)119(181)92(200-93)44-72(166)43-76(170)131-77(171)46-94-137(214-131)122(184)124(186)143(207-94)145-126(188)125(187)144-146(217-145)128(190)139-97(208-144)50-88-87(206-139)49-96-138(205-88)127(189)141(229-234(196,197)198)95(201-96)45-75(169)118(180)132-78(172)48-98-140(215-132)129(191)148-160(19,221-98)60-100-91(209-148)52-104-154(13,222-100)57-80(174)135-142(212-104)123(185)121(183)130(213-135)71(8)115(177)67(4)29-30-86(228-233(193,194)195)116(178)69(6)42-73(167)70(7)66(3)35-40-165;;/h24-25,28,35,65,67-69,71-149,165-192H,1,7,26-27,29-34,36-64H2,2-6,8-23H3,(H,193,194,195)(H,196,197,198);;/b28-25?,66-35+;;/t65-,67+,68+,69+,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+,102+,103-,104+,105-,106-,107+,108-,109+,110+,111-,112-,113+,114+,115+,116+,117-,118+,119-,120+,121+,122+,123-,124+,125+,126+,127+,128+,129-,130-,131-,132-,133+,134+,135+,136+,137+,138+,139-,140+,141-,142-,143+,144-,145+,146+,147-,148+,149+,150-,151+,152+,153-,154-,155-,156-,157+,158+,159-,160-,161+,162-,163+,164+;;/m0../s1

InChIKey

InChIKey=XRSHSGVBLIZVLJ-YIRUCURESA-N

SMILES

C[C@]12[C@@](C[C@@]3(C)[C@](O1)(CC[C@@]4(C)[C@](O3)(C[C@@]5(C)[C@](O4)(C[C@]6([C@](O5)(CC[C@](O6)([C@]7(C)O[C@@]8(C)[C@](C[C@H]7O)(O[C@@]9(C)[C@](C8)(O[C@]%10([C@](C)(CC9)O[C@@]%11(C)[C@](C%10)(O[C@]%12([C@](C%11)(O[C@]%13([C@](C=CC%12)(O[C@@]%14(C)[C@](C%13)(O[C@]%15([C@](C)(C%14)O[C@@]%16(C)[C@](C%15)(O[C@]([C@H]([C@@H](C[C@H]([C@H](CC=C)C)C)O)O)(CC%16)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])(O[C@]%17(C)[C@@]([C@@H]2O)(O[C@]([C@H](O)C%17)([C@@]%18(O[C@@]%19([C@](C[C@H]%18O)(O[C@@H](C[C@@H](C[C@@H](O)[C@@]%20(O[C@@]%21([C@](C[C@H]%20O)(O[C@]([C@H](O)[C@H]%21O)([C@@]%22(O[C@]%23([C@]([C@H](O)[C@H]%22O)(O[C@@]%24([C@@]([C@H]%23O)(O[C@@]%25([C@@](C%24)(O[C@@]%26([C@@](C%25)(O[C@@H](C[C@@H]([C@@H](O)[C@]%27(O[C@@]%28([C@@](C[C@H]%27O)(O[C@]%29(C)[C@@]([C@H]%28O)(O[C@@]%30([C@@](C%29)(O[C@]%31(C)[C@@](C%30)(O[C@@]%32([C@@]([C@H](O)C%31)(O[C@@]([C@@H]([C@@H]([C@@H](CC[C@@H]([C@@H]([C@@H](C[C@H](C(/C(=C/CO)/C)=C)O)C)O)OS(=O)(=O)O)C)O)C)([C@H](O)[C@@H]%32O)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])O)[C@H](OS(=O)(=O)O)[C@@H]%26O)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])O)[C@H](O)[C@H]%19O)[H])[H])[H])[H])[H])[H].[Na]

Canonical SMILES

[Na].O=S(=O)(O)OC(CCC(C)C(O)C(C)C1OC2C(O)CC3(OC4CC5(OC6CC(O)C(OC6C(O)C5OC4CC3OC2C(O)C1O)C(O)C(O)CC7OC8CC9OC%10C(O)C%11OC(C(O)C(O)C%11OC%10CC9OC8C(O)C7OS(=O)(=O)O)C%12OC%13CC(O)C(OC%13C(O)C%12O)C(O)CC(O)CC%14OC%15CC(O)C(OC%15C(O)C%14O)C%16OC%17C(O)C%18(OC%19CCC%20(OC%21CC%22OC(CCC%22OC%21(C)CC%20OC%19(C)CC%18OC%17(C)CC%16O)C%23(OC%24(C)CC%25OC%26CC%27OC%28CC=CC%29OC%30(C)CC%31(OC%32(C)CCC(OC%32CC%31OC%30CC%29OC%28CC%27(OC%26(C)CCC%25(OC%24CC%23O)C)C)C(O)C(O)CC(C)C(C)CC=C)C)C)C)C)C)C)C(O)C(C)CC(O)C(=C)C(=CCO)C

Other Names for this Substance

  • Maitotoxin, sodium salt (1:2)
  • Maitotoxin, disodium salt
  • 2H-Bispyrano[2′,3′:5,6]pyrano[3,2-b:2′,3′-e]pyran, maitotoxin deriv.
  • 2H-Pyrano[3,2-b]pyrano[2′′′,3′′′:5′′,6′′]pyrano[2′′,3′′:5′,6′]pyrano[2′,3′:5,6]pyrano[2,3-f]oxepin, maitotoxin deriv.
  • Bispyrano[2′′,3′′:5′,6′]pyrano[2′,3′:5,6]pyrano[3,2-b:2′,3′-f]oxepin, maitotoxin deriv.

Deleted or Replaced CAS Registry Numbers

72870-45-2, 949172-41-2