CVV
Summary
| Name: | N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide |
| Formula: | C27 H27 I N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 554.419 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(4~{R},4~{a}~{R},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-9-oxidanyl-2,4,4~{a},7,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-iodanyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C4C=CC1C2Cc6ccc(c5c6C1(CCN2CC3CC3)C4O5)O)C(c7cc(ccc7)I)=O |
| InChI | InChI | 1.03 | InChI=1S/C27H27IN2O3/c28-18-3-1-2-17(12-18)26(32)29-20-8-7-19-21-13-16-6-9-22(31)24-23(16)27(19,25(20)33-24)10-11-30(21)14-15-4-5-15/h1-3,6-9,12,15,19-21,25,31H,4-5,10-11,13-14H2,(H,29,32)/t19-,20+,21+,25-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | WTIFKSFIQUZRRN-JXGKSYOJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc2C[C@@H]3[C@@H]4C=C[C@@H](NC(=O)c5cccc(I)c5)[C@@H]6Oc1c2[C@]46CCN3CC7CC7 |
| SMILES | CACTVS | 3.385 | Oc1ccc2C[CH]3[CH]4C=C[CH](NC(=O)c5cccc(I)c5)[CH]6Oc1c2[C]46CCN3CC7CC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)I)C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(c6c5[C@]3([C@H]2O6)CCN4CC7CC7)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)I)C(=O)NC2C=CC3C4Cc5ccc(c6c5C3(C2O6)CCN4CC7CC7)O |
