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WS 1279

CAT: 0013-GTR19222678-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19222678-01Size:100 mg
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Description
WS 1279 is a lipopeptide with immunomodulatory properties, originally isolated from Streptomyces species. It serves as a research tool for studying immune responses in both in vitro cellular assays and in vivo animal models of inflammation and immunity.
CAS Number
129712-27-2
Smiles
[C@@H] (C (N[C@H] (C (N[C@H] (C (NCC (NCC (N[C@H] (C (O) =O) CO) =O) =O) =O) CO) =O) CC (N) =O) =O) (CSCC (COC (CCCCCCCCCCCCCCC) =O) OC (CCCCCCCCCCCCCCC) =O) NC (CCCCCCCCCCCCCCC) =O
Molecular Formula
C68H125N7O15S
Molecular Weight
1312.82
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

WS 1279

immunoactive lipopeptide from a Streptomyces; structure given in first source

CAS Number129712-27-2
PubChem CID164278
IUPAC Name(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
Molecular FormulaC68H125N7O15S
Molecular Weight1312.8
XLogP16
Topological Polar Surface Area373
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count67
Heavy Atom Count91
Formal Charge0
Complexity1950
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O
InChI
InChI=1S/C68H125N7O15S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-60(79)73-58(67(86)74-55(46-59(69)78)66(85)75-56(49-76)65(84)71-47-61(80)70-48-62(81)72-57(50-77)68(87)88)53-91-52-54(90-64(83)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)51-89-63(82)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-58,76-77H,4-53H2,1-3H3,(H2,69,78)(H,70,80)(H,71,84)(H,72,81)(H,73,79)(H,74,86)(H,75,85)(H,87,88)/t54?,55-,56-,57-,58-/m0/s1
InChIKey
MKKXXGNBLGERJB-JBZFGHNVSA-N
Chemical Structure
2D Structure
2D structure of WS 1279
CAS: 129712-27-2
CID: 164278
Formula: C68H125N7O15S
MW: 1312.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1312.8
XLogP316
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count67
Exact Mass1311.89543748
Monoisotopic Mass1311.89543748
Topological Polar Surface Area373 Ų
Heavy Atom Count91
Formal Charge0
Complexity1950
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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