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AG8.0

CAT: 0013-GTR19267054-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19267054-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AG8.0 is a symmetrical di-HSG divalent hapten, exhibiting stability in vivo for 24 hours.
CAS Number
159173-58-7
Smiles
[C@H] (CC1=CC=C (O) C=C1) (NC ([C@@H] (NC (CNC (CNC (CNC (CSC (C) =O) =O) =O) =O) =O) CCCCNC (CNC (CCC (NCCC2=CN=CN2) =O) =O) =O) =O) C (N[C@@H] (CCCCNC (CNC (CCC (NCCC3=CN=CN3) =O) =O) =O) C (N) =O) =O
Molecular Formula
C53H77N17O15S
Molecular Weight
1224.35
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

S-[2-[[2-[[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
CAS Number159173-58-7
PubChem CID15295665
IUPAC NameS-[2-[[2-[[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
Molecular FormulaC53H77N17O15S
Molecular Weight1224.4
XLogP-4.5
Topological Polar Surface Area512
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count18
Rotatable Bond Count43
Heavy Atom Count86
Formal Charge0
Complexity2280
SMILES
CC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CCC(=O)NCCC1=CN=CN1)C(=O)N[C@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCCNC(=O)CNC(=O)CCC(=O)NCCC3=CN=CN3)C(=O)N
InChI
InChI=1S/C53H77N17O15S/c1-33(71)86-30-50(82)65-28-48(80)63-27-47(79)64-29-49(81)68-39(7-3-5-19-58-46(78)26-62-44(76)15-13-42(74)60-21-17-36-24-56-32-67-36)52(84)70-40(22-34-8-10-37(72)11-9-34)53(85)69-38(51(54)83)6-2-4-18-57-45(77)25-61-43(75)14-12-41(73)59-20-16-35-23-55-31-66-35/h8-11,23-24,31-32,38-40,72H,2-7,12-22,25-30H2,1H3,(H2,54,83)(H,55,66)(H,56,67)(H,57,77)(H,58,78)(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,80)(H,64,79)(H,65,82)(H,68,81)(H,69,85)(H,70,84)/t38-,39-,40+/m0/s1
InChIKey
PDULCVJGRVHRBX-XUTHUYCTSA-N
Chemical Structure
2D Structure
2D structure of S-[2-[[2-[[2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
CAS: 159173-58-7
CID: 15295665
Formula: C53H77N17O15S
MW: 1224.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1224.4
XLogP3-4.5
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count18
Rotatable Bond Count43
Exact Mass1223.55057599
Monoisotopic Mass1223.55057599
Topological Polar Surface Area512 Ų
Heavy Atom Count86
Formal Charge0
Complexity2280
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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