EJ4
Summary
| Name: | (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol |
| Synonyms: | Naltrindole |
| Formula: | C26 H26 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 414.496 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc4c3OC7c2c(c1ccccc1n2)CC6(O)C5N(CCC67c3c(cc4)C5)CC8CC8 |
| InChI | InChI | 1.03 | InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1 |
| InChIKey | InChI | 1.03 | WIYUZYBFCWCCQJ-IFKAHUTRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)c6[nH]c7ccccc7c6C[C@@]35O)CC8CC8 |
| SMILES | CACTVS | 3.370 | Oc1ccc2C[CH]3N(CC[C]45[CH](Oc1c24)c6[nH]c7ccccc7c6C[C]35O)CC8CC8 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c3c([nH]2)[C@H]4[C@@]56CCN([C@@H]([C@@]5(C3)O)Cc7c6c(c(cc7)O)O4)CC8CC8 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c3c([nH]2)C4C56CCN(C(C5(C3)O)Cc7c6c(c(cc7)O)O4)CC8CC8 |
