| CAS Number | 1253286-56-4 |
| Catalog Number | AG000NHW(AGN-PC-0WR1L3) |
| Chemical Name | 4,7,10-Trioxa-13-azaoctadecanoic acid, 18-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-14-oxo-, 2,5-dioxo-1-pyrrolidinyl ester |
| IUPAC Name | (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]propanoate |
| InChI | InChI=1S/C23H36N4O9S/c28-18(4-2-1-3-17-22-16(15-37-17)25-23(32)26-22)24-8-10-34-12-14-35-13-11-33-9-7-21(31)36-27-19(29)5-6-20(27)30/h16-17,22H,1-15H2,(H,24,28)(H2,25,26,32)/t16-,17-,22-/m0/s1 |
| InChI Key | QIAUJZJSFIYGMH-HOIFWPIMSA-N |
| MDL Number | MFCD11974977 |
| Molecular Formula | C23H36N4O9S |
| Molecular Weight | 544.6183 |
| SMILES | [H][C@]12CS[C@H]([C@]1(NC(N2)=O)[H])CCCCC(NCCOCCOCCOCCC(ON3C(CCC3=O)=O)=O)=O |
| Synonyms | Biotin-PEG3-NHS ester,
1253286-56-4,
BIPG1229,
(+)-Biotin-PEG3-NHS Ester,
SCHEMBL19543682,
ZINC100008320,
BP-21509,
J-005214,
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| Complexity | 799 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 544.22g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 544.62g/mol |
| Monoisotopic Mass | 544.22g/mol |
| Rotatable Bond Count | 19 |
| Topological Polar Surface Area | 187A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -1.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number