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α-Conotoxin EI

CAT: 0931-TP2218-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2218-02Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
170663-33-9
Target
AChR, Others
Related Pathways
Others, Neuroscience
Bioactivity
Selective antagonist of neuromuscular nicotinic receptors α1β1γδ
Smiles
C(N[C@@H]1C(=O)N[C@@]2(C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)N5[C@](C(=O)N[C@@]([C@@H](C)O)(C(=O)N[C@@](CSSC1)(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N6[C@](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@]([C@H](CC)C)(C(=O)N[C@H](C(N)=O)CSSC2)[H])(CCC6)[H])[H])[H])(CCC5)[H])[H])(=O)[C@H]7N(C([C@@H](NC([C@H](CCCNC(=N)N)N)=O)CC(O)=O)=O)C[C@H](O)C7
Molecular Formula
C83H125N27O27S5
Molecular Weight
2093.37
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Not Known
CAS Number170663-33-9
PubChem CID131954570
IUPAC Name3-[(2-amino-5-carbamimidamidopentanoyl)amino]-4-[2-[[21,30-bis(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-9-butan-2-yl-6-carbamoyl-36-(1-hydroxyethyl)-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-45-(1H-imidazol-4-ylmethyl)-27-(2-methylsulfanylethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanoic acid
Molecular FormulaC83H125N27O27S5
Molecular Weight2093.4
XLogP-12.1
Topological Polar Surface Area1000
Hydrogen Bond Donor Count28
Hydrogen Bond Acceptor Count35
Rotatable Bond Count31
Heavy Atom Count142
Formal Charge0
Complexity4540
SMILES
CCC(C)C1C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(CSSCC(C(=O)N2)NC(=O)C4CC(CN4C(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)N)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)NC(C(=O)N1)CCC(=O)N)CC(=O)N)CO)CCSC)CC(=O)N)C(C)O)CC6=CNC=N6)CC7=CC=C(C=C7)O)C(=O)N
InChI
InChI=1S/C83H125N27O27S5/c1-5-37(2)63-78(133)102-52(65(88)120)32-139-140-33-53-72(127)96-46(23-39-12-14-41(113)15-13-39)69(124)99-48(24-40-29-91-36-93-40)80(135)109-21-8-11-57(109)76(131)107-64(38(3)112)79(134)105-55(35-142-141-34-54(74(129)103-53)104-77(132)58-25-42(114)30-110(58)82(137)50(28-62(118)119)98-66(121)43(84)9-6-19-92-83(89)90)73(128)97-47(26-60(86)116)70(125)94-45(18-22-138-4)67(122)101-51(31-111)71(126)100-49(27-61(87)117)81(136)108-20-7-10-56(108)75(130)95-44(68(123)106-63)16-17-59(85)115/h12-15,29,36-38,42-58,63-64,111-114H,5-11,16-28,30-35,84H2,1-4H3,(H2,85,115)(H2,86,116)(H2,87,117)(H2,88,120)(H,91,93)(H,94,125)(H,95,130)(H,96,127)(H,97,128)(H,98,121)(H,99,124)(H,100,126)(H,101,122)(H,102,133)(H,103,129)(H,104,132)(H,105,134)(H,106,123)(H,107,131)(H,118,119)(H4,89,90,92)
InChIKey
ZUOKYBVKCMQKIN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Not Known
CAS: 170663-33-9
CID: 131954570
Formula: C83H125N27O27S5
MW: 2093.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2093.4
XLogP3-12.1
Hydrogen Bond Donor Count28
Hydrogen Bond Acceptor Count35
Rotatable Bond Count31
Exact Mass2091.7841777
Monoisotopic Mass2091.7841777
Topological Polar Surface Area1000 Ų
Heavy Atom Count142
Formal Charge0
Complexity4540
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count21
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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