ZJG
Summary
| Name: | cyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate |
| Formula: | C37 H48 N6 O9 S |
| Formal charge: | 0 |
| Formula weight: | 752.877 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | cyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate |
| OpenEye OEToolkits | 2.0.7 | cyclobutyl ~{N}-[(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-18-(7-methoxy-3-methyl-quinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OC3CCC3)CCCCCC=CC2C1 |
| InChI | InChI | 1.03 | InChI=1S/C37H48N6O9S/c1-22-32(39-29-18-25(50-3)14-15-27(29)38-22)51-26-19-30-31(44)41-37(34(46)42-53(48,49)36(2)16-17-36)20-23(37)10-7-5-4-6-8-13-28(33(45)43(30)21-26)40-35(47)52-24-11-9-12-24/h7,10,14-15,18,23-24,26,28,30H,4-6,8-9,11-13,16-17,19-21H2,1-3H3,(H,40,47)(H,41,44)(H,42,46)/b10-7-/t23-,26-,28+,30+,37-/m1/s1 |
| InChIKey | InChI | 1.03 | ZHHNNRKFJHSDBT-GDWKAFJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7CCC7)nc2c1 |
| SMILES | CACTVS | 3.385 | COc1ccc2nc(C)c(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7CCC7)nc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)OC6CCC6)C(=O)NS(=O)(=O)C7(CC7)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC6CCC6)C(=O)NS(=O)(=O)C7(CC7)C |
