XSY
Summary
| Name: | (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)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: | C39 H47 F3 N6 O9 S |
| Formal charge: | 0 |
| Formula weight: | 832.885 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)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 | [(1~{R},5~{S})-3-bicyclo[3.1.0]hexanyl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-18-[6-methoxy-3-(trifluoromethyl)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 | C48C(NC(C1N(CC(C1)Oc3nc2c(cc(cc2)OC)nc3C(F)(F)F)C(C(CCCCCC=C4)NC(=O)OC5CC6C(C5)C6)=O)=O)(C(NS(C7(CC7)C)(=O)=O)=O)C8 |
| InChI | InChI | 1.03 | InChI=1S/C39H47F3N6O9S/c1-37(12-13-37)58(53,54)47-35(51)38-19-23(38)8-6-4-3-5-7-9-28(45-36(52)57-25-15-21-14-22(21)16-25)34(50)48-20-26(18-30(48)32(49)46-38)56-33-31(39(40,41)42)43-29-17-24(55-2)10-11-27(29)44-33/h6,8,10-11,17,21-23,25-26,28,30H,3-5,7,9,12-16,18-20H2,1-2H3,(H,45,52)(H,46,49)(H,47,51)/b8-6-/t21-,22+,23-,25+,26-,28+,30+,38-/m1/s1 |
| InChIKey | InChI | 1.03 | CEAGGSVWMLUKOY-HDLCAPKFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2nc(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)OC7C[C@H]8C[C@H]8C7)c(nc2c1)C(F)(F)F |
| SMILES | CACTVS | 3.385 | COc1ccc2nc(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)OC7C[CH]8C[CH]8C7)c(nc2c1)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CC1)S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F)NC(=O)OC7C[C@H]8C[C@H]8C7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CC1)S(=O)(=O)NC(=O)C23CC2C=CCCCCCC(C(=O)N4CC(CC4C(=O)N3)Oc5c(nc6cc(ccc6n5)OC)C(F)(F)F)NC(=O)OC7CC8CC8C7 |
