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TNF-α Antagonist

CAT: 0024-sc-358755Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-358755Size:1 mg
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CAS Number
199999-60-5

Chemical Information

H-Tyr-Cys-Trp-Ser-Gln-Tyr-Leu-Cys-Tyr-OH
CAS Number199999-60-5
PubChem CID16134442
IUPAC Name(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-13-(3-amino-3-oxopropyl)-16-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-19-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Molecular FormulaC58H71N11O15S2
Molecular Weight1226.4
XLogP-0.2
Topological Polar Surface Area487
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count18
Rotatable Bond Count19
Heavy Atom Count86
Formal Charge0
Complexity2300
SMILES
CC(C)C[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)CCC(=O)N)CO)CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CC=C(C=C5)O)N)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O
InChI
InChI=1S/C58H71N11O15S2/c1-30(2)21-42-52(77)69-48(57(82)66-45(58(83)84)24-33-11-17-37(73)18-12-33)29-86-85-28-47(68-50(75)39(59)22-31-7-13-35(71)14-8-31)56(81)65-44(25-34-26-61-40-6-4-3-5-38(34)40)54(79)67-46(27-70)55(80)62-41(19-20-49(60)74)51(76)64-43(53(78)63-42)23-32-9-15-36(72)16-10-32/h3-18,26,30,39,41-48,61,70-73H,19-25,27-29,59H2,1-2H3,(H2,60,74)(H,62,80)(H,63,78)(H,64,76)(H,65,81)(H,66,82)(H,67,79)(H,68,75)(H,69,77)(H,83,84)/t39-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKey
OXRZFLLXMORPHO-XCLFSWKQSA-N
Chemical Structure
2D Structure
2D structure of H-Tyr-Cys-Trp-Ser-Gln-Tyr-Leu-Cys-Tyr-OH
CAS: 199999-60-5
CID: 16134442
Formula: C58H71N11O15S2
MW: 1226.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1226.4
XLogP3-0.2
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count18
Rotatable Bond Count19
Exact Mass1225.45725295
Monoisotopic Mass1225.45725295
Topological Polar Surface Area487 Ų
Heavy Atom Count86
Formal Charge0
Complexity2300
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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