| CAS Number | 1613382-10-7 |
| Catalog Number | AG01FPBZ(AGN-PC-3H5OMN) |
| Chemical Name | Tri-tert-butyl 2,2',2''-(10-(2-((2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl)amino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate |
| IUPAC Name | tert-butyl 2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate |
| InChI | InChI=1S/C34H58N6O9/c1-32(2,3)47-29(44)23-37-16-14-36(22-26(41)35-12-13-40-27(42)10-11-28(40)43)15-17-38(24-30(45)48-33(4,5)6)19-21-39(20-18-37)25-31(46)49-34(7,8)9/h10-11H,12-25H2,1-9H3,(H,35,41) |
| InChI Key | AWBZYCMDPJWQKQ-UHFFFAOYSA-N |
| Molecular Formula | C34H58N6O9 |
| Molecular Weight | 694.8591 |
| SMILES | O=C1N(C(C=C1)=O)CCNC(CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)=O |
| Synonyms | SCHEMBL15766907,
Maleimido-mono-amide-DOTA-tris (t-Bu ester)@CRLF1613382-10-7,
1613382-10-7,
|
| Complexity | 1140 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 694.426527g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 49 |
| Hydrogen Bond Acceptor Count | 13 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 694.9g/mol |
| Monoisotopic Mass | 694.426527g/mol |
| Rotatable Bond Count | 17 |
| Topological Polar Surface Area | 158Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number