A1I1F
Summary
| Name: | methyl 4-[4-[4-[[(6S,6aS)-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]furan-2-carboxylate |
| Formula: | C29 H31 N3 O8 |
| Formal charge: | 0 |
| Formula weight: | 549.572 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl 4-[4-[4-[[(6~{S},6~{a}~{S})-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6~{a},7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]furan-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H31N3O8/c1-37-23-14-20-21(31-27(34)22-5-3-11-32(22)28(20)35)15-24(23)39-12-4-6-26(33)30-19-9-7-17(8-10-19)18-13-25(40-16-18)29(36)38-2/h7-10,13-16,22,27,31,34H,3-6,11-12H2,1-2H3,(H,30,33)/t22-,27-/m0/s1 |
| InChIKey | InChI | 1.06 | KRZARIPDIMZWMV-CUNXSJBXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1occ(c1)c2ccc(NC(=O)CCCOc3cc4N[C@@H](O)[C@@H]5CCCN5C(=O)c4cc3OC)cc2 |
| SMILES | CACTVS | 3.385 | COC(=O)c1occ(c1)c2ccc(NC(=O)CCCOc3cc4N[CH](O)[CH]5CCCN5C(=O)c4cc3OC)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc2c(cc1OCCCC(=O)Nc3ccc(cc3)c4cc(oc4)C(=O)OC)N[C@H]([C@@H]5CCCN5C2=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc2c(cc1OCCCC(=O)Nc3ccc(cc3)c4cc(oc4)C(=O)OC)NC(C5CCCN5C2=O)O |
