| CAS Number | 1950634-92-0 |
| Catalog Number | AG01EO5N(AGN-PC-3H467H) |
| Chemical Name | dBET6 |
| IUPAC Name | 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]acetamide |
| InChI | InChI=1S/C42H45ClN8O7S/c1-23-24(2)59-42-35(23)37(26-13-15-27(43)16-14-26)46-29(38-49-48-25(3)50(38)42)21-33(53)44-19-8-6-4-5-7-9-20-45-34(54)22-58-31-12-10-11-28-36(31)41(57)51(40(28)56)30-17-18-32(52)47-39(30)55/h10-16,29-30H,4-9,17-22H2,1-3H3,(H,44,53)(H,45,54)(H,47,52,55)/t29-,30?/m0/s1 |
| InChI Key | JGQPZPLJOBHHBK-UFXYQILXSA-N |
| MDL Number | MFCD31692407 |
| Molecular Formula | C42H45ClN8O7S |
| Molecular Weight | 841.3741 |
| SMILES | O=C(NCCCCCCCCNC(COC4=CC=CC(C(N5C(CC6)C(NC6=O)=O)=O)=C4C5=O)=O)C[C@H]2C1=NN=C(C)N1C3=C(C(C)=C(C)S3)C(C7=CC=C(Cl)C=C7)=N2 |
| Synonyms | dBET6,
1950634-92-0,
SCHEMBL17859031,
HY-112588,
CS-0047679,
2-((S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(8-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamido)octyl)-acetamide,
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| Complexity | 1610 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 840.282g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 59 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 841.381g/mol |
| Monoisotopic Mass | 840.282g/mol |
| Rotatable Bond Count | 16 |
| Topological Polar Surface Area | 222A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number