A1APV
Summary
| Name: | Naloxone |
| Synonyms: | 3,14-dihydroxy-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one |
| Formula: | C19 H21 N O4 |
| Formal charge: | 0 |
| Formula weight: | 327.374 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3,14-dihydroxy-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one |
| OpenEye OEToolkits | 2.0.7 | (4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-4~{a},9-bis(oxidanyl)-3-prop-2-enyl-2,4,5,6,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c54 |
| InChI | InChI | 1.06 | InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1 |
| InChIKey | InChI | 1.06 | UZHSEJADLWPNLE-GRGSLBFTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C |
| SMILES | CACTVS | 3.385 | Oc1ccc2C[CH]3N(CC[C]45[CH](Oc1c24)C(=O)CC[C]35O)CC=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=CCN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=CCN1CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)O |
