2-[(Z)-[2-[[(6R,7R)-3-[(E)-3-[(4-azanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]prop-1-enyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-ethylidene]amino]oxy-2-[3,4-bis(oxidanyl)phenyl]ethanoic acid

Systemtic Name: 2-[(Z)-[2-[[(6R,7R)-3-[(E)-3-[(4-azanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]prop-1-enyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-ethylidene]amino]oxy-2-[3,4-bis(oxidanyl)phenyl]ethanoic acid Openeye Name: 2-[(Z)-[2-[[(6R,7R)-3-[(E)-3-[(4-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]prop-1-enyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-aminothiazol-4-yl)-2-oxo-ethylidene]amino]oxy-2-(3,4-dihydroxyphenyl)acetic acid CAS Name: 2-[(Z)-[2-[[(6R,7R)-3-[(E)-3-[(4-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thio]prop-1-enyl]-2-[(4-methoxyphenyl)methoxy-oxomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-4-thiazolyl)-2-oxoethylidene]amino]oxy-2-(3,4-dihydroxyphenyl)acetic acid IUPAC Name: 2-[(Z)-[2-[[(6R,7R)-3-[(E)-3-[(4-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]prop-1-enyl]-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-(3,4-dihydroxyphenyl)acetic acid Traditional Name: 2-[(Z)-[2-[[(6R,7R)-3-[(E)-3-[(4-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)thio]prop-1-enyl]-8-keto-2-p-anisyloxycarbonyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-aminothiazol-4-yl)-2-keto-ethylidene]amino]oxy-2-(3,4-dihydroxyphenyl)acetic acid Formula: C38H36N8O10S3 MolecularWeight: 860.93504

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)COC(=O)C2=C(CSC3N2C(=O)C3NC(=O)C(=NOC(C4=CC(=C(C=C4)O)O)C(=O)O)C5=CSC(=N5)N)C=CCSC6=NC7=C(CCC7)C(=N6)N

Isomeric SMILES

COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)/C(=N\OC(C4=CC(=C(C=C4)O)O)C(=O)O)/C5=CSC(=N5)N)/C=C/CSC6=NC7=C(CCC7)C(=N6)N

InChI

InChI=1S/C38H36N8O10S3/c1-54-21-10-7-18(8-11-21)15-55-36(53)29-20(4-3-13-57-38-42-23-6-2-5-22(23)31(39)44-38)16-58-34-28(33(50)46(29)34)43-32(49)27(24-17-59-37(40)41-24)45-56-30(35(51)52)19-9-12-25(47)26(48)14-19/h3-4,7-12,14,17,28,30,34,47-48H,2,5-6,13,15-16H2,1H3,(H2,40,41)(H,43,49)(H,51,52)(H2,39,42,44)/b4-3+,45-27-/t28-,30?,34-/m1/s1