Maitotoxin

C164H256Na2O68S2 — CID 71460273

IUPAC—
SMILESC=CC[C@H](C)[C@H](C)C[C@@H](O)[C@H](O)[C@@H]1CC[C@@]2(C)O[C@@]3(C)C[C@@]4(C)O[C@H]5/C=C\C[C@H]6O[C@H]7C[C@H]8O[C@H]9C[C@@]%10(C)O[C@@](C)([C@@H]%11CC[C@H]%12O[C@@]%13(C)C[C@H]%14O[C@@]%15(C)C[C@H]%16O[C@@]%17(C)C[C@@H](O)[C@H]([C@@H]%18O[C@H]%19[C@H](O)[C@@H](O)[C@H](C[C@H](O)C[C@@H](O)[C@@H]%20O[C@H]%21[C@H](O)[C@@H](O)[C@H]([C@@H]%22O[C@@H]%23[C@H](O)[C@H]%24O[C@H]%25C[C@H]%26O[C@@H](C[C@H](O)[C@@H](O)[C@H]%27O[C@H]%28[C@H](O)[C@H]%29O[C@H]%30C[C@H]%31O[C@H]%32[C@@H](O)[C@@H](O)[C@H]([C@H](C)[C@H](O)[C@H](C)CC[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H](C)C[C@@H](O)C(=C)/C(C)=C/CO)O[C@@H]%32[C@H](O)C[C@]%31(C)O[C@@H]%30C[C@]%29(C)O[C@@H]%28C[C@H]%27O)[C@H](OS(=O)(=O)[O-])[C@H](O)[C@@H]%26O[C@@H]%25C[C@@H]%24O[C@H]%23[C@H](O)[C@H]%22O)O[C@H]%21C[C@H]%20O)O[C@H]%19C[C@H]%18O)O[C@@H]%17[C@H](O)[C@]%16(C)O[C@@H]%15CC[C@]%14(C)O[C@@H]%13C[C@@H]%12O%11)[C@H](O)C[C@@H]%10O[C@]9(C)CC[C@]8(C)O[C@]7(C)C[C@@H]6O[C@@H]5C[C@@H]4O[C@@H]3C[C@@H]2O1.[Na+].[Na+]
InChIInChI=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);;/q;2*+1/p-2/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
InChIKeyNWQUHAJRFNRIIU-DVGFTKJRSA-L
MW3425.90 g/mol
LogP-7.70
Rot. Bonds36

About Maitotoxin

Maitotoxin (PubChem CID 71460273) has the molecular formula C164H256Na2O68S2 and a molecular weight of 3425.90 g/mol.

Molecular Properties

Compound NameMaitotoxin
PubChem CID71460273
Molecular FormulaC164H256Na2O68S2
Molecular Weight3425.90 g/mol
Exact Mass3423.58
IUPAC Name—
SMILESC=CC[C@H](C)[C@H](C)C[C@@H](O)[C@H](O)[C@@H]1CC[C@@]2(C)O[C@@]3(C)C[C@@]4(C)O[C@H]5/C=C\C[C@H]6O[C@H]7C[C@H]8O[C@H]9C[C@@]%10(C)O[C@@](C)([C@@H]%11CC[C@H]%12O[C@@]%13(C)C[C@H]%14O[C@@]%15(C)C[C@H]%16O[C@@]%17(C)C[C@@H](O)[C@H]([C@@H]%18O[C@H]%19[C@H](O)[C@@H](O)[C@H](C[C@H](O)C[C@@H](O)[C@@H]%20O[C@H]%21[C@H](O)[C@@H](O)[C@H]([C@@H]%22O[C@@H]%23[C@H](O)[C@H]%24O[C@H]%25C[C@H]%26O[C@@H](C[C@H](O)[C@@H](O)[C@H]%27O[C@H]%28[C@H](O)[C@H]%29O[C@H]%30C[C@H]%31O[C@H]%32[C@@H](O)[C@@H](O)[C@H]([C@H](C)[C@H](O)[C@H](C)CC[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H](C)C[C@@H](O)C(=C)/C(C)=C/CO)O[C@@H]%32[C@H](O)C[C@]%31(C)O[C@@H]%30C[C@]%29(C)O[C@@H]%28C[C@H]%27O)[C@H](OS(=O)(=O)[O-])[C@H](O)[C@@H]%26O[C@@H]%25C[C@@H]%24O[C@H]%23[C@H](O)[C@H]%22O)O[C@H]%21C[C@H]%20O)O[C@H]%19C[C@H]%18O)O[C@@H]%17[C@H](O)[C@]%16(C)O[C@@H]%15CC[C@]%14(C)O[C@@H]%13C[C@@H]%12O%11)[C@H](O)C[C@@H]%10O[C@]9(C)CC[C@]8(C)O[C@]7(C)C[C@@H]6O[C@@H]5C[C@@H]4O[C@@H]3C[C@@H]2O1.[Na+].[Na+]
InChIInChI=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);;/q;2*+1/p-2/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
InChIKeyNWQUHAJRFNRIIU-DVGFTKJRSA-L
XLogP-7.70
TPSA994.66 Ų
H-Bond Donors28
H-Bond Acceptors68
Rotatable Bonds36
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003425.90
LogP ≤ 5-7.70
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1068

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Frequently Asked Questions

What is the IUPAC name of Maitotoxin?
The IUPAC name of Maitotoxin (CID 71460273) is not available.
What is the SMILES notation for Maitotoxin?
The canonical SMILES for Maitotoxin is C=CC[C@H](C)[C@H](C)C[C@@H](O)[C@H](O)[C@@H]1CC[C@@]2(C)O[C@@]3(C)C[C@@]4(C)O[C@H]5/C=C\C[C@H]6O[C@H]7C[C@H]8O[C@H]9C[C@@]%10(C)O[C@@](C)([C@@H]%11CC[C@H]%12O[C@@]%13(C)C[C@H]%14O[C@@]%15(C)C[C@H]%16O[C@@]%17(C)C[C@@H](O)[C@H]([C@@H]%18O[C@H]%19[C@H](O)[C@@H](O)[C@H](C[C@H](O)C[C@@H](O)[C@@H]%20O[C@H]%21[C@H](O)[C@@H](O)[C@H]([C@@H]%22O[C@@H]%23[C@H](O)[C@H]%24O[C@H]%25C[C@H]%26O[C@@H](C[C@H](O)[C@@H](O)[C@H]%27O[C@H]%28[C@H](O)[C@H]%29O[C@H]%30C[C@H]%31O[C@H]%32[C@@H](O)[C@@H](O)[C@H]([C@H](C)[C@H](O)[C@H](C)CC[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H](C)C[C@@H](O)C(=C)/C(C)=C/CO)O[C@@H]%32[C@H](O)C[C@]%31(C)O[C@@H]%30C[C@]%29(C)O[C@@H]%28C[C@H]%27O)[C@H](OS(=O)(=O)[O-])[C@H](O)[C@@H]%26O[C@@H]%25C[C@@H]%24O[C@H]%23[C@H](O)[C@H]%22O)O[C@H]%21C[C@H]%20O)O[C@H]%19C[C@H]%18O)O[C@@H]%17[C@H](O)[C@]%16(C)O[C@@H]%15CC[C@]%14(C)O[C@@H]%13C[C@@H]%12O%11)[C@H](O)C[C@@H]%10O[C@]9(C)CC[C@]8(C)O[C@]7(C)C[C@@H]6O[C@@H]5C[C@@H]4O[C@@H]3C[C@@H]2O1.[Na+].[Na+].
What is the InChIKey of Maitotoxin?
The InChIKey is NWQUHAJRFNRIIU-DVGFTKJRSA-L. The full InChI is 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);;/q;2*+1/p-2/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.
What are the key properties of Maitotoxin?
Maitotoxin has a molecular weight of 3425.90 g/mol, XLogP of -7.70, 36 rotatable bonds, 28 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for Maitotoxin is sourced from PubChem (CID 71460273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).