Cas no 86394-16-3 (m-Conotoxin GIIIA (reduced) (9CI))

m-Conotoxin GIIIA (reduced) (9CI) structure
86394-16-3 structure
Product Name:m-Conotoxin GIIIA (reduced) (9CI)
CAS No:86394-16-3
MF:C100H170N38O32S6
MW:2609.04521131516
CID:723882
PubChem ID:56843427
Update Time:2025-04-19

m-Conotoxin GIIIA (reduced) (9CI) Chemical and Physical Properties

Names and Identifiers

    • m-Conotoxin GIIIA (reduced) (9CI)
    • ARG-ASP-CYS-CYS-THR-HYP-HYP-LYS-LYS-CYS-LYS-ASP-ARG-GLN-CYS-LYS-HYP-GLN-ARG-CYS-CYS-ALA-NH2
    • Geographutoxin I
    • mu-conotoxin GIIIA
    • .mu.-Conotoxin G IIIA
    • UNII-0C5T02KI0E
    • 129129-65-3
    • mu-Conotoxin G IIIA (reduced)
    • Conotoxin G IIIA
    • CHEMBL4562161
    • BDBM50520482
    • 0C5T02KI0E
    • 86394-16-3
    • L-Alaninamide, L-arginyl-L-alpha-aspartyl-L-cysteinyl-L-cysteinyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4R)-4-hydroxy-L-prolyl-L-lysyl-L-lysyl-L-cysteinyl-L-lysyl-L-alpha-aspartyl-L-arginyl-L-glutaminyl-L-cysteinyl-L-lysyl-(4R)-4-hydroxy-L-prolyl-l
    • DTXSID101339126
    • mu-Conotoxin G IIIA
    • Inchi： 1S/C100H170N38O32S6/c1-46(76(108)149)118-87(160)62-40-171-172-41-63-88(161)122-52(15-3-7-25-101)80(153)128-61(36-74(147)148)85(158)121-55(19-12-30-116-99(111)112)79(152)123-57(21-23-71(106)143)84(157)131-64-42-173-175-44-66(132-86(159)60(35-73(145)146)127-77(150)51(105)14-11-29-115-98(109)110)91(164)134-67(92(165)135-75(47(2)139)97(170)138-39-50(142)34-70(138)96(169)137-38-49(141)33-69(137)94(167)124-54(17-5-9-27-103)78(151)119-53(81(154)129-63)16-4-8-26-102)45-176-174-43-65(90(163)133-62)130-82(155)56(20-13-31-117-100(113)114)120-83(156)58(22-24-72(107)144)125-93(166)68-32-48(140)37-136(68)95(168)59(126-89(64)162)18-6-10-28-104/h46-70,75,139-142H,3-45,101-105H2,1-2H3,(H2,106,143)(H2,107,144)(H2,108,149)(H,118,160)(H,119,151)(H,120,156)(H,121,158)(H,122,161)(H,123,152)(H,124,167)(H,125,166)(H,126,162)(H,127,150)(H,128,153)(H,129,154)(H,130,155)(H,131,157)(H,132,159)(H,133,163)(H,134,164)(H,135,165)(H,145,146)(H,147,148)(H4,109,110,115)(H4,111,112,116)(H4,113,114,117)/t46-,47+,48+,49+,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-/m0/s1
    • InChI Key： JXBJHMUQZOSJPJ-HTVVLJMASA-N
    • SMILES： S1C[C@H]2C(N[C@@H]([C@@H](C)O)C(N3C[C@@H](C[C@H]3C(N3C[C@@H](C[C@H]3C(N[C@H](C(N[C@H](C(N[C@@H]3C(N[C@H](C(N[C@@H](CC(=O)O)C(N[C@@H](CCCN/C(=N/[H])/N)C(N[C@@H](CCC(N)=O)C(N[C@@H](CSSC[C@@H](C(N2)=O)NC([C@H](CC(=O)O)NC([C@H](CCCN/C(=N/[H])/N)N)=O)=O)C(N[C@@H](CCCCN)C(N2C[C@@H](C[C@H]2C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N)=O)C)=O)CSSC3)=O)CS1)=O)CCCN/C(=N/[H])/N)=O)CCC(N)=O)=O)O)=O)=O)=O)=O)=O)=O)CCCCN)=O)=O)CCCCN)=O)CCCCN)=O)O)=O)O)=O)=O

Computed Properties

  • Exact Mass: 2607.12000
  • Monoisotopic Mass: 2607.1167624g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 41
  • Hydrogen Bond Acceptor Count: 46
  • Heavy Atom Count: 176
  • Rotatable Bond Count: 49
  • Complexity: 5700
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 26
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -21.6
  • Topological Polar Surface Area: 1340?2

Experimental Properties

  • PSA: 1337.12000
  • LogP: -2.12370

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