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μ-Conotoxin Sx IIIA

CAT: 0804-HY-P5336Size: InquireDry Ice: NoHazardous: No
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CAS Number
1400096-00-5
UNSPSC Description
μ-Conotoxin Sx IIIA is a biological active peptide. (NaV1.4 Channels Blocker)
Target Antigen
Sodium Channel
Type
Peptides
Related Pathways
Membrane Transporter/Ion Channel
Applications
Neuroscience-Neuromodulation
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CCC(N)=O)C(O)=O)=O)C)=O)CC(N)=O)=O)CCCCN)=O)C)=O)[C@H](C)C)=O)CCCCN)=O)CCSC)=O)(NC([C@@H](NC(CCCCCCCCCCCCC)=O)CCCCN)=O)CCCNC(=N)N
Molecular Weight
2270.73
Shipping Conditions
Room temperature
Clinical Information
No Development Reported

Chemical Information

|I-Conotoxin Sx IIIA
CAS Number1400096-00-5
PubChem CID179074887
IUPAC Name(1R,4S,10S,13S,16R,19S,22S,25S,28S,31R,36R,39S,45S,48S,54S,61R,66R)-19,28,45,48-tetrakis(4-aminobutyl)-66-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-22-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-10-(3-carbamimidamidopropyl)-39-[(1R)-1-hydroxyethyl]-4,54-bis(hydroxymethyl)-13-methyl-25-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,37,40,43,46,49,52,55,63,65-nonadecaoxo-33,34,58,59,68,69-hexathia-3,6,9,12,15,18,21,24,27,30,38,41,44,47,50,53,56,62,64-nonadecazatricyclo[29.25.7.716,36]heptacontane-61-carboxamide
Molecular FormulaC86H152N34O26S6
Molecular Weight2270.7
XLogP-12.6
Topological Polar Surface Area1160
Hydrogen Bond Donor Count37
Hydrogen Bond Acceptor Count39
Rotatable Bond Count38
Heavy Atom Count152
Formal Charge0
Complexity4630
SMILES
C[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC3=O)[C@@H](C)O)CCCCN)CCCCN)CO)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCCN)CC(=O)N)CC(C)C)CCCCN)NC(=O)[C@H](CCCNC(=N)N)N
InChI
InChI=1S/C86H152N34O26S6/c1-41(2)28-51-75(137)109-50(20-9-13-25-90)74(136)116-59-39-151-152-40-60-83(145)120-65(44(5)123)84(146)102-32-63(126)105-47(18-7-11-23-88)72(134)108-46(17-6-10-22-87)69(131)100-31-64(127)107-54(34-122)77(139)117-58(38-150-147-35-55(118-82(59)144)78(140)103-42(3)66(93)128)80(142)113-53(33-121)70(132)101-30-62(125)106-48(21-15-27-99-86(96)97)71(133)104-43(4)67(129)114-56(36-148-149-37-57(81(143)119-60)115-68(130)45(91)16-14-26-98-85(94)95)79(141)110-49(19-8-12-24-89)73(135)112-52(29-61(92)124)76(138)111-51/h41-60,65,121-123H,6-40,87-91H2,1-5H3,(H2,92,124)(H2,93,128)(H,100,131)(H,101,132)(H,102,146)(H,103,140)(H,104,133)(H,105,126)(H,106,125)(H,107,127)(H,108,134)(H,109,137)(H,110,141)(H,111,138)(H,112,135)(H,113,142)(H,114,129)(H,115,130)(H,116,136)(H,117,139)(H,118,144)(H,119,143)(H,120,145)(H4,94,95,98)(H4,96,97,99)/t42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1
InChIKey
WKOVOITUIMWCMQ-ZCCAFUJSSA-N
Chemical Structure
2D Structure
2D structure of |I-Conotoxin Sx IIIA
CAS: 1400096-00-5
CID: 179074887
Formula: C86H152N34O26S6
MW: 2270.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2270.7
XLogP3-12.6
Hydrogen Bond Donor Count37
Hydrogen Bond Acceptor Count39
Rotatable Bond Count38
Exact Mass2268.9941281
Monoisotopic Mass2268.9941281
Topological Polar Surface Area1160 Ų
Heavy Atom Count152
Formal Charge0
Complexity4630
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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