UBK
Summary
| Name: | (2~{R},5~{S},12~{S})-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15-dimethyl-12-thiophen-2-yl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone |
| Formula: | C35 H41 N3 O8 S |
| Formal charge: | 0 |
| Formula weight: | 663.78 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},5~{S},12~{S})-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15-dimethyl-12-thiophen-2-yl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C35H41N3O8S/c1-35(2)34(42)36-31(29-12-8-18-47-29)32(40)38-17-6-5-11-25(38)33(41)46-26(15-13-22-14-16-27(43-3)28(19-22)44-4)23-9-7-10-24(20-23)45-21-30(39)37-35/h7-10,12,14,16,18-20,25-26,31H,5-6,11,13,15,17,21H2,1-4H3,(H,36,42)(H,37,39)/t25-,26+,31+/m0/s1 |
| InChIKey | InChI | 1.06 | UGPRMAAAPBGSML-ADRXYBOHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)C(C)(C)NC(=O)COc4cccc2c4)c5sccc5)cc1OC |
| SMILES | CACTVS | 3.385 | COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC(=O)C(C)(C)NC(=O)COc4cccc2c4)c5sccc5)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(C(=O)N[C@@H](C(=O)N2CCCC[C@H]2C(=O)O[C@@H](c3cccc(c3)OCC(=O)N1)CCc4ccc(c(c4)OC)OC)c5cccs5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(=O)NC(C(=O)N2CCCCC2C(=O)OC(c3cccc(c3)OCC(=O)N1)CCc4ccc(c(c4)OC)OC)c5cccs5)C |
