| CAS Number | 176298-44-5 |
| Catalog Number | AG0024K0(AGN-PC-0QAXMB) |
| Chemical Name | 9,10-ANTHRACENEDIONE, 1,4-BIS[(9S)-10,11-DIHYDRO-6'-METHOXYCINCHONAN-9-YL]- |
| IUPAC Name | 1,4-bis[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]anthracene-9,10-dione |
| InChI | InChI=1S/C54H52N4O4/c1-5-31-29-57-23-19-33(31)25-47(57)49(37-17-21-55-45-15-11-35(61-3)27-43(37)45)41-13-14-42(52-51(41)53(59)39-9-7-8-10-40(39)54(52)60)50(48-26-34-20-24-58(48)30-32(34)6-2)38-18-22-56-46-16-12-36(62-4)28-44(38)46/h5-18,21-22,27-28,31-34,47-50H,1-2,19-20,23-26,29-30H2,3-4H3/t31?,32?,33?,34?,47?,48?,49-,50-/m0/s1 |
| InChI Key | QUIOWIWSMQWLNP-XJVYWJENSA-N |
| MDL Number | MFCD00467216 |
| Molecular Formula | C54H56N4O6 |
| Molecular Weight | 857.0456 |
| SMILES | CC[C@@H]1C(CC2[C@@H](OC3=CC=C(O[C@H](C4N5CC(CC)C(C4)CC5)C6=CC=NC7=C6C=C(OC)C=C7)C8=C3C(C(C=CC=C9)=C9C8=O)=O)C%10=C(C=C(OC)C=C%11)C%11=NC=C%10)CCN2C1 |
| Synonyms | 1,4-Bis((1S)-(6-methoxyquinolin-4-yl)(5-vinylquinuclidin-2-yl)methyl)anthracene-9,10-dione,
176298-44-5,
CTK8C2581,
DTXSID90743651,
ANW-68633,
AKOS016005932,
TC-157378,
1,4-Bis[(9S)-6'-methoxycinchonan-9-yl]anthracene-9,10-dione,
9,10-Anthracenedione, 1,4-bis[(9S)-10,11-dihydro-6'-methoxycinchonan-9-yl]-,
QUIOWIWSMQWLNP-XJVYWJENSA-N,
|
| Complexity | 1540 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 820.399g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 62 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 821.034g/mol |
| Monoisotopic Mass | 820.399g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 84.9A^2 |
| Undefined Atom Stereocenter Count | 6 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 9.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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