| CAS Number | 157922-77-5 |
| Catalog Number | AG01ENZK(AGN-PC-0Q7E7O) |
| Chemical Name | Duocarmycin TM |
| IUPAC Name | [(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone |
| InChI | InChI=1S/C25H23ClN2O5/c1-31-20-9-13-8-17(27-22(13)24(33-3)23(20)32-2)25(30)28-12-14(11-26)21-16-7-5-4-6-15(16)19(29)10-18(21)28/h4-10,14,27,29H,11-12H2,1-3H3/t14-/m1/s1 |
| InChI Key | NRHDGIYFJJUFKN-CQSZACIVSA-N |
| MDL Number | MFCD28968741 |
| Molecular Formula | C25H23ClN2O5 |
| Molecular Weight | 466.9135 |
| NSC Number | 698927 |
| SMILES | ClC[C@@H]1CN(C=2C=C(C3=C(C12)C=CC=C3)O)C(=O)C=3NC1=C(C(=C(C=C1C3)OC)OC)OC |
| Synonyms | Duocarmycin TM,
157922-77-5,
seco-CBI-TMI,
CHEMBL66051,
AC1L994G,
SCHEMBL12596987,
CTK8D0343,
NSC698927,
NSC-698927,
HY-107769,
CS-0029985,
[(1s)-1-(chloromethyl)-5-hydroxy-1,2-dihydro-3h-benzo[e]indol-3-yl](5,6,7-trimethoxy-1h-indol-2-yl)methanone,
[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone,
CID394851,
NSC698932,
|
| Complexity | 712 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 466.13g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 466.918g/mol |
| Monoisotopic Mass | 466.13g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 84A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number