(2S,5R,6R)-6-[[2-[2-[2-[bis[2-[(2,3-diacetyloxyphenyl)carbonylamino]ethyl]amino]ethyl-(2,3-diacetyloxyphenyl)carbonyl-amino]ethanoylamino]-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Systemtic Name: (2S,5R,6R)-6-[[2-[2-[2-[bis[2-[(2,3-diacetyloxyphenyl)carbonylamino]ethyl]amino]ethyl-(2,3-diacetyloxyphenyl)carbonyl-amino]ethanoylamino]-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Openeye Name: (2S,5R,6R)-6-[[2-[[2-[2-[bis[2-[(2,3-diacetoxybenzoyl)amino]ethyl]amino]ethyl-(2,3-diacetoxybenzoyl)amino]acetyl]amino]-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CAS Name: (2S,5R,6R)-6-[[2-[[2-[2-[bis[2-[[(2,3-diacetyloxyphenyl)-oxomethyl]amino]ethyl]amino]ethyl-[(2,3-diacetyloxyphenyl)-oxomethyl]amino]-1-oxoethyl]amino]-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name: (2S,5R,6R)-6-[[2-[[2-[2-[bis[2-[(2,3-diacetyloxybenzoyl)amino]ethyl]amino]ethyl-(2,3-diacetyloxybenzoyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Traditional Name: (2S,5R,6R)-6-[[2-[[2-[2-[bis[2-[(2,3-diacetoxybenzoyl)amino]ethyl]amino]ethyl-(2,3-diacetoxybenzoyl)amino]acetyl]amino]-2-phenyl-acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Formula: C57H61N7O20S MolecularWeight: 1196.19414

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=CC=CC(=C1OC(=O)C)C(=O)NCCN(CCNC(=O)C2=C(C(=CC=C2)OC(=O)C)OC(=O)C)CCN(CC(=O)NC(C3=CC=CC=C3)C(=O)NC4C5N(C4=O)C(C(S5)(C)C)C(=O)O)C(=O)C6=C(C(=CC=C6)OC(=O)C)OC(=O)C

Isomeric SMILES

CC(=O)OC1=CC=CC(=C1OC(=O)C)C(=O)NCCN(CCNC(=O)C2=C(C(=CC=C2)OC(=O)C)OC(=O)C)CCN(CC(=O)NC(C3=CC=CC=C3)C(=O)N[C@H]4[C@@H]5N(C4=O)[C@H](C(S5)(C)C)C(=O)O)C(=O)C6=C(C(=CC=C6)OC(=O)C)OC(=O)C

InChI

InChI=1S/C57H61N7O20S/c1-30(65)79-40-20-12-17-37(46(40)82-33(4)68)50(72)58-23-25-62(26-24-59-51(73)38-18-13-21-41(80-31(2)66)47(38)83-34(5)69)27-28-63(53(75)39-19-14-22-42(81-32(3)67)48(39)84-35(6)70)29-43(71)60-44(36-15-10-9-11-16-36)52(74)61-45-54(76)64-49(56(77)78)57(7,8)85-55(45)64/h9-22,44-45,49,55H,23-29H2,1-8H3,(H,58,72)(H,59,73)(H,60,71)(H,61,74)(H,77,78)/t44?,45-,49+,55-/m1/s1