POF
Summary
| Name: | (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate |
| Formula: | C24 H27 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 469.553 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate |
| OpenEye OEToolkits | 1.5.0 | [(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[6,5-f]isoquinolin-8-yl] sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(Oc1cc3c(cc1)C2CCC4(C(=O)N(C(=O)CC4C2CC3)Cc5cccnc5)C)N |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O[S](N)(=O)=O)ccc34)[C@@H]1CC(=O)N(Cc5cccnc5)C2=O |
| SMILES | CACTVS | 3.341 | C[C]12CC[CH]3[CH](CCc4cc(O[S](N)(=O)=O)ccc34)[CH]1CC(=O)N(Cc5cccnc5)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC(=O)N(C2=O)Cc5cccnc5)OS(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC3c4ccc(cc4CCC3C1CC(=O)N(C2=O)Cc5cccnc5)OS(=O)(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1 |
| InChIKey | InChI | 1.03 | LSJKARAMQNGZDF-YOEKFXIASA-N |
