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AF 12198

CAT: 0013-GTR19154650-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19154650-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AF 12198
CAS Number
185413-30-3
Product Name Alternative
AF12198, AF-12198
Purity
> 98%
Form
Lyophilized
Molecular Formula
C96H123N19O22
Molecular Weight
1895.14
Storage Conditions
Store lyophilized at -20oC, keep desiccated. In lyophilized form, the chemical is stable for 36 months. In solution, store at -20oC and use within 3 months to prevent loss of potency. Aliquot to avoid multiple freeze/thaw cycles.
Notes
For research use only.

Chemical Information

Ac-Phe-Glu-Trp-Thr-Pro-Gly-Trp-Tyr-Gln-Aze-Tyr-Ala-Leu-Pro-Leu-NH2
CAS Number185413-30-3
PubChem CID16135237
IUPAC Name(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]azetidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC96H123N19O22
Molecular Weight1895.1
XLogP3.3
Topological Polar Surface Area626
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count22
Rotatable Bond Count48
Heavy Atom Count137
Formal Charge0
Complexity4200
SMILES
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N5CC[C@H]5C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C)O
InChI
InChI=1S/C96H123N19O22/c1-51(2)41-69(83(98)124)107-92(133)77-24-16-38-113(77)95(136)75(42-52(3)4)111-84(125)53(5)102-86(127)71(44-57-25-29-61(118)30-26-57)110-93(134)78-37-40-115(78)94(135)68(33-35-79(97)120)106-88(129)72(45-58-27-31-62(119)32-28-58)108-89(130)73(46-59-48-99-65-21-13-11-19-63(59)65)104-80(121)50-101-91(132)76-23-15-39-114(76)96(137)82(54(6)116)112-90(131)74(47-60-49-100-66-22-14-12-20-64(60)66)109-85(126)67(34-36-81(122)123)105-87(128)70(103-55(7)117)43-56-17-9-8-10-18-56/h8-14,17-22,25-32,48-49,51-54,67-78,82,99-100,116,118-119H,15-16,23-24,33-47,50H2,1-7H3,(H2,97,120)(H2,98,124)(H,101,132)(H,102,127)(H,103,117)(H,104,121)(H,105,128)(H,106,129)(H,107,133)(H,108,130)(H,109,126)(H,110,134)(H,111,125)(H,112,131)(H,122,123)/t53-,54+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,82-/m0/s1
InChIKey
VASLMBMCJADVGR-XQDBXYBUSA-N
Chemical Structure
2D Structure
2D structure of Ac-Phe-Glu-Trp-Thr-Pro-Gly-Trp-Tyr-Gln-Aze-Tyr-Ala-Leu-Pro-Leu-NH2
CAS: 185413-30-3
CID: 16135237
Formula: C96H123N19O22
MW: 1895.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1895.1
XLogP33.3
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count22
Rotatable Bond Count48
Exact Mass1894.91236146
Monoisotopic Mass1893.90900663
Topological Polar Surface Area626 Ų
Heavy Atom Count137
Formal Charge0
Complexity4200
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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