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MAC glucuronide linker-1

CAT: 0931-T18230-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T18230-02Size:5 mg
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CAS Number
2222981-71-5
Target
ADC Linker
Related Pathways
Antibody-drug Conjugate/ADC Related
Purity
0.9927
Bioactivity
MAC glucuronide linker-1 is an ADC linker that can be used in the construction of antibody-coupled reactive molecules (ADCs) with the advantage of being cleavable.
Smiles
C(OC(N(CC(NC1=C(O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C(OC)=O)O2)C=CC(COC(NCCS(C)(=O)=O)=O)=C1)=O)C)=O)C3C=4C(C=5C3=CC=CC5)=CC=CC4
Molecular Formula
C42H47N3O17S
Molecular Weight
897.9
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

MAC glucuronide linker-1
CAS Number2222981-71-5
PubChem CID142754568
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-4-(2-methylsulfonylethylcarbamoyloxymethyl)phenoxy]oxane-2-carboxylate
Molecular FormulaC42H47N3O17S
Molecular Weight897.9
XLogP2.6
Topological Polar Surface Area263
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count22
Heavy Atom Count63
Formal Charge0
Complexity1740
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)OC2=C(C=C(C=C2)COC(=O)NCCS(=O)(=O)C)NC(=O)CN(C)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)OC)OC(=O)C
InChI
InChI=1S/C42H47N3O17S/c1-23(46)58-35-36(59-24(2)47)38(60-25(3)48)40(62-37(35)39(50)55-5)61-33-16-15-26(21-56-41(51)43-17-18-63(6,53)54)19-32(33)44-34(49)20-45(4)42(52)57-22-31-29-13-9-7-11-27(29)28-12-8-10-14-30(28)31/h7-16,19,31,35-38,40H,17-18,20-22H2,1-6H3,(H,43,51)(H,44,49)/t35-,36-,37-,38+,40+/m0/s1
InChIKey
HKCMXFVQNGHVML-KWMSUFDQSA-N
Chemical Structure
2D Structure
2D structure of MAC glucuronide linker-1
CAS: 2222981-71-5
CID: 142754568
Formula: C42H47N3O17S
MW: 897.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight897.9
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count22
Exact Mass897.26261821
Monoisotopic Mass897.26261821
Topological Polar Surface Area263 Ų
Heavy Atom Count63
Formal Charge0
Complexity1740
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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