O8V
Summary
| Name: | (2S)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate |
| Formula: | C38 H43 N5 O9 |
| Formal charge: | 0 |
| Formula weight: | 713.776 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-2-[(7~{R},10~{S},11~{R},12~{E},17~{E},19~{E},21~{S})-11,19-dimethyl-21-oxidanyl-2,8,14,23-tetrakis(oxidanylidene)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),12,17,19,25(28)-pentaen-10-yl]propyl] ~{N}-isoquinolin-3-ylcarbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C4(O)C=C(C=CCNC(C=CC(C)C(C(C)COC(=O)Nc1ncc2c(c1)cccc2)OC(C3CCCN3C(c5coc(CC(C4)=O)n5)=O)=O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C38H43N5O9/c1-23-8-6-14-39-33(46)13-12-24(2)35(25(3)21-51-38(49)42-32-17-26-9-4-5-10-27(26)20-40-32)52-37(48)31-11-7-15-43(31)36(47)30-22-50-34(41-30)19-29(45)18-28(44)16-23/h4-6,8-10,12-13,16-17,20,22,24-25,28,31,35,44H,7,11,14-15,18-19,21H2,1-3H3,(H,39,46)(H,40,42,49)/b8-6+,13-12+,23-16+/t24-,25+,28-,31-,35+/m1/s1 |
| InChIKey | InChI | 1.03 | TZVIVTYQVAVLJC-VQXLESIQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(=O)[C@H]4CCCN4C(=O)c5coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]3C)n5 |
| SMILES | CACTVS | 3.385 | C[CH](COC(=O)Nc1cc2ccccc2cn1)[CH]3OC(=O)[CH]4CCCN4C(=O)c5coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]3C)n5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1[C@@H](C)COC(=O)Nc4cc5ccccc5cn4)O)/C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(=O)N3CCCC3C(=O)OC1C(C)COC(=O)Nc4cc5ccccc5cn4)O)C |
