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MAC glucuronide linker-1

CAT: 0127-OR1032195-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1032195-02Size:250 mg
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CAS Number
2222981-71-5
Purity
98%
Smiles
O=C(OC)[C@@H](O1)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC2=CC=C(COC(NCCS(=O)(C)=O)=O)C=C2NC(CN(C(OCC3C4=C(C5=C3C=CC=C5)C=CC=C4)=O)C)=O

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
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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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