9H4

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Summary

Name:tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-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:C37 H50 N6 O9 S
Formal charge:0
Molecular weight:754.893 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-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 OEToolkits2.0.6~{tert}-butyl ~{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

TypeProgramVersionDescriptor
SMILESACDLabs12.01c6(OC2CC3C(=O)NC4(C(NS(C1(CC1)C)(=O)=O)=O)C(C=CCCCCCC(C(N3C2)=O)NC(=O)OC(C)(C)C)C4)nc5cc(OC)ccc5nc6C
InChIInChI1.03InChI=1S/C37H50N6O9S/c1-22-31(39-28-18-24(50-6)14-15-26(28)38-22)51-25-19-29-30(44)41-37(33(46)42-53(48,49)36(5)16-17-36)20-23(37)12-10-8-7-9-11-13-27(32(45)43(29)21-25)40-34(47)52-35(2,3)4/h10,12,14-15,18,23,25,27,29H,7-9,11,13,16-17,19-21H2,1-6H3,(H,40,47)(H,41,44)(H,42,46)/b12-10-/t23-,25-,27+,29+,37-/m1/s1
InChIKeyInChI1.03OCYIAXNHVLIDIT-IIVIQOIMSA-N
SMILES_CANONICALCACTVS3.385COc1ccc2nc(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)OC(C)(C)C)nc2c1
SMILESCACTVS3.385COc1ccc2nc(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)OC(C)(C)C)nc2c1
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(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)OC(C)(C)C)C(=O)NS(=O)(=O)C6(CC6)C
SMILESOpenEye OEToolkits2.0.6Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C6(CC6)C