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[Lys4]-Sarafotoxin S6c

CAT: 1601-CCP1487-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:1601-CCP1487-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Peptide to [Lys4]-Sarafotoxin S6c
CAS Number
116495-45-5
Structure Composition
Cys-Thr-Cys-Lys-Asp-Met-Thr-Asp-Glu-Glu-Cys-Leu-Asn-Phe-Cys-His-Gln-Asp-Val-Ile-Trp (Disulfide bridge Cys1-15, 3-11)
Purity
> 95%
Form
Lyophilized powder
Molecular Formula
C105H153N27O36S5
Molecular Weight
2529.87
Storage Conditions
Shipped at 4°C. Store at -20°C for one year.
Light Source
Synthetic

Chemical Information

Sarafotoxin S 6c (reduced)
CAS Number116495-45-5
PubChem CID16132421
IUPAC Name(4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC103H151N27O37S5
Molecular Weight2519.8
XLogP-10.1
Topological Polar Surface Area1080
Hydrogen Bond Donor Count38
Hydrogen Bond Acceptor Count44
Rotatable Bond Count80
Heavy Atom Count172
Formal Charge0
Complexity5550
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CS)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N
InChI
InChI=1S/C103H151N27O37S5/c1-10-46(6)80(100(163)123-67(103(166)167)30-50-37-109-54-19-15-14-18-52(50)54)128-99(162)79(45(4)5)127-95(158)66(36-78(144)145)120-85(148)55(20-23-71(105)133)112-90(153)61(31-51-38-108-43-110-51)117-97(160)69(41-170)125-89(152)60(29-49-16-12-11-13-17-49)116-91(154)62(32-72(106)134)118-88(151)59(28-44(2)3)115-96(159)68(40-169)124-86(149)57(22-25-75(138)139)111-84(147)56(21-24-74(136)137)113-94(157)65(35-77(142)143)122-101(164)82(48(8)132)130-87(150)58(26-27-172-9)114-93(156)64(34-76(140)141)121-92(155)63(33-73(107)135)119-98(161)70(42-171)126-102(165)81(47(7)131)129-83(146)53(104)39-168/h11-19,37-38,43-48,53,55-70,79-82,109,131-132,168-171H,10,20-36,39-42,104H2,1-9H3,(H2,105,133)(H2,106,134)(H2,107,135)(H,108,110)(H,111,147)(H,112,153)(H,113,157)(H,114,156)(H,115,159)(H,116,154)(H,117,160)(H,118,151)(H,119,161)(H,120,148)(H,121,155)(H,122,164)(H,123,163)(H,124,149)(H,125,152)(H,126,165)(H,127,158)(H,128,162)(H,129,146)(H,130,150)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,166,167)/t46-,47+,48+,53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,79-,80-,81-,82-/m0/s1
InChIKey
NBWXJBFLULMNEY-JHOSIGDNSA-N
Chemical Structure
2D Structure
2D structure of Sarafotoxin S 6c (reduced)
CAS: 116495-45-5
CID: 16132421
Formula: C103H151N27O37S5
MW: 2519.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2519.8
XLogP3-10.1
Hydrogen Bond Donor Count38
Hydrogen Bond Acceptor Count44
Rotatable Bond Count80
Exact Mass2518.9401295
Monoisotopic Mass2517.9367747
Topological Polar Surface Area1080 Ų
Heavy Atom Count172
Formal Charge0
Complexity5550
Isotope Atom Count0
Defined Atom Stereocenter Count24
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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