XT9
Summary
| Name: | 6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol |
| Formula: | C19 H26 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 330.421 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol |
| OpenEye OEToolkits | 2.0.7 | (4~{S},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{R})-7-azanyl-3-propyl-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4~{a},9-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1ccc2CC3N(CCC45C(Oc1c24)C(N)CCC35O)CCC |
| InChI | InChI | 1.06 | InChI=1S/C19H26N2O3/c1-2-8-21-9-7-18-15-11-3-4-13(22)16(15)24-17(18)12(20)5-6-19(18,23)14(21)10-11/h3-4,12,14,17,22-23H,2,5-10,20H2,1H3/t12-,14+,17+,18-,19-/m1/s1 |
| InChIKey | InChI | 1.06 | SZCSIOFISXRVGM-UBDCPRGSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCN1CC[C@@]23[C@H]4Oc5c(O)ccc(C[C@H]1[C@]2(O)CC[C@H]4N)c35 |
| SMILES | CACTVS | 3.385 | CCCN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[C]2(O)CC[CH]4N)c35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCN1CC[C@@]23c4c5ccc(c4O[C@H]2[C@@H](CC[C@]3([C@@H]1C5)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCN1CCC23c4c5ccc(c4OC2C(CCC3(C1C5)O)N)O |
