| CAS Number | 880759-65-9 |
| Catalog Number | AG01E6GT(AGN-PC-0VIRJE) |
| Chemical Name | Naloxonazinedihydrochloride |
| IUPAC Name | (7Z)-7-[(Z)-(4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)hydrazinylidene]-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;dihydrochloride |
| InChI | InChI=1S/C38H42N4O6.2ClH/c1-3-15-41-17-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,45)27(41)19-21)39-40-24-10-12-38(46)28-20-22-6-8-26(44)32-30(22)36(38,34(24)48-32)14-18-42(28)16-4-2;;/h3-8,27-28,33-34,43-46H,1-2,9-20H2;2*1H/b39-23-,40-24-;; |
| InChI Key | VIAIHLLKDJKEKM-JNHLASQBSA-N |
| MDL Number | MFCD00243079 |
| Molecular Formula | C38H44Cl2N4O6 |
| Molecular Weight | 723.6852 |
| SMILES | O[C@]12[C@@]34C5=C(C[C@@]2([H])N(CC4)CC=C)C=CC(O)=C5O[C@@]3([H])C(CC1)=NN=C6[C@@]7([H])[C@]89C%10=C(C[C@](N(CC9)CC=C)([H])[C@@]8(CC6)O)C=CC(O)=C%10O7.Cl.Cl |
| Synonyms | Naloxonazine dihydrochloride,
880759-65-9,
AKOS024458573,
AS-16853,
|
| Complexity | 1350 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 722.264g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 50 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 723.692g/mol |
| Monoisotopic Mass | 722.264g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 131A^2 |
| Undefined Atom Stereocenter Count | 8 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number