[(3S,5R,6S,7R,8E,10R,11R,12Z,14E)-21-[3-[2-[3-[4-[4-[1-[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitro-phenoxy]butanoylamino]propoxy]ethoxy]propylamino]-5,11-dimethoxy-3,7,9,15-tetramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate

Systemtic Name: [(3S,5R,6S,7R,8E,10R,11R,12Z,14E)-21-[3-[2-[3-[4-[4-[1-[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitro-phenoxy]butanoylamino]propoxy]ethoxy]propylamino]-5,11-dimethoxy-3,7,9,15-tetramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate Openeye Name: [(3S,5R,6S,7R,8E,10R,11R,12Z,14E)-21-[3-[2-[3-[4-[4-[1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitro-phenoxy]butanoylamino]propoxy]ethoxy]propylamino]-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate CAS Name: carbamic acid [(3S,5R,6S,7R,8E,10R,11R,12Z,14E)-21-[3-[2-[3-[[4-[4-[1-[[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]amino]ethyl]-2-methoxy-5-nitrophenoxy]-1-oxobutyl]amino]propoxy]ethoxy]propylamino]-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester IUPAC Name: [(3S,5R,6S,7R,8E,10R,11R,12Z,14E)-21-[3-[2-[3-[4-[4-[1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propoxy]ethoxy]propylamino]-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate Traditional Name: carbamic acid [(3S,5R,6S,7R,8E,10R,11R,12Z,14E)-21-[3-[2-[3-[4-[4-[1-[6-[5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitro-phenoxy]butanoylamino]propoxy]ethoxy]propylamino]-6-hydroxy-16,20,22-triketo-5,11-dimethoxy-3,7,9,15-tetramethyl-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester Formula: C65H97N9O18S MolecularWeight: 1324.58018

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCOCCOCCCNC(=O)CCCOC3=C(C=C(C(=C3)[N+](=O)[O-])C(C)NC(=O)CCCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5)OC)C)OC)OC(=O)N)C)C)O)OC

Isomeric SMILES

C[C@@H]1C[C@H]([C@H]([C@@H](/C=C(/[C@H]([C@@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCOCCOCCCNC(=O)CCCOC3=C(C=C(C(=C3)[N+](=O)[O-])C(C)NC(=O)CCCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)OC)/C)OC)OC(=O)N)\C)C)O)OC

InChI

InChI=1S/C65H97N9O18S/c1-39-32-45-58(49(75)36-46(61(45)80)71-63(81)40(2)18-14-19-50(86-6)62(92-64(66)82)42(4)34-41(3)60(79)53(33-39)88-8)69-26-17-28-90-31-30-89-27-16-25-68-56(77)23-15-29-91-52-37-48(74(84)85)44(35-51(52)87-7)43(5)70-57(78)22-10-9-13-24-67-55(76)21-12-11-20-54-59-47(38-93-54)72-65(83)73-59/h14,18-19,34-37,39,41,43,47,50,53-54,59-60,62,69,79H,9-13,15-17,20-33,38H2,1-8H3,(H2,66,82)(H,67,76)(H,68,77)(H,70,78)(H,71,81)(H2,72,73,83)/b19-14-,40-18+,42-34+/t39-,41+,43?,47-,50+,53+,54-,59-,60-,62+/m0/s1