| CAS Number | 1858223-85-4 |
| Catalog Number | AG00IMJ5(AGN-PC-0WQUO5) |
| Chemical Name | Neu5Ac[1Me,4789Ac]alpha(2-3)Gal[246Bz]-beta-MP |
| IUPAC Name | methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate |
| InChI | InChI=1S/C54H57NO22/c1-30(56)55-43-40(69-32(3)58)27-54(53(64)66-7,76-46(43)44(71-34(5)60)41(70-33(4)59)28-67-31(2)57)77-47-45(74-50(62)36-19-13-9-14-20-36)42(29-68-49(61)35-17-11-8-12-18-35)73-52(72-39-25-23-38(65-6)24-26-39)48(47)75-51(63)37-21-15-10-16-22-37/h8-26,40-48,52H,27-29H2,1-7H3,(H,55,56)/t40-,41+,42+,43+,44+,45-,46+,47-,48+,52+,54-/m0/s1 |
| InChI Key | DNICDVYFYXDKKN-KJIULPAQSA-N |
| MDL Number | MFCD20265598 |
| Molecular Formula | C54H57NO22 |
| Molecular Weight | 1072.0239 |
| SMILES | CC(=O)NC1C(CC(OC1C(C(COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)OC2C(C(OC(C2OC(=O)C3=CC=CC=C3)OC4=CC=C(C=C4)OC)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C |
| Synonyms | MFCD11975424,
1858223-85-4,
Neu5GcAc[1Me,4789Ac]alpha(2-3)Gal[246Bz]-beta-MP,
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| Complexity | 2030 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 11 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 1071.337g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 77 |
| Hydrogen Bond Acceptor Count | 22 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 1072.035g/mol |
| Monoisotopic Mass | 1071.337g/mol |
| Rotatable Bond Count | 29 |
| Topological Polar Surface Area | 286A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number