(6R,7S)-7-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-3-[[(Z)-3-[3,4-bis(oxidanyl)phenyl]-2-methoxy-prop-2-enoyl]oxymethyl]-7-methoxy-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; sodium

Systemtic Name: (6R,7S)-7-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-3-[[(Z)-3-[3,4-bis(oxidanyl)phenyl]-2-methoxy-prop-2-enoyl]oxymethyl]-7-methoxy-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; sodium Openeye Name: (6R,7S)-7-[[(5R)-5-amino-6-hydroxy-6-oxo-hexanoyl]amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-2-methoxy-prop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; sodium CAS Name: (6R,7S)-7-[[(5R)-5-amino-6-hydroxy-1,6-dioxohexyl]amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-2-methoxy-1-oxoprop-2-enoxy]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; sodium IUPAC Name: (6R,7S)-7-[[(5R)-5-amino-6-hydroxy-6-oxohexanoyl]amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; sodium Traditional Name: (6R,7S)-7-[[(5R)-5-amino-6-hydroxy-6-keto-hexanoyl]amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-2-methoxy-acryloyl]oxymethyl]-8-keto-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; sodium Formula: C25H29N3NaO12S MolecularWeight: 618.56543

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Descriptors Computed from Structure

Canonical SMILES:

COC(=CC1=CC(=C(C=C1)O)O)C(=O)OCC2=C(N3C(C(C3=O)(NC(=O)CCCC(C(=O)O)N)OC)SC2)C(=O)O.[Na]

Isomeric SMILES

CO/C(=C\C1=CC(=C(C=C1)O)O)/C(=O)OCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CCC[C@H](C(=O)O)N)OC)SC2)C(=O)O.[Na]

InChI

InChI=1S/C25H29N3O12S.Na/c1-38-17(9-12-6-7-15(29)16(30)8-12)22(36)40-10-13-11-41-24-25(39-2,23(37)28(24)19(13)21(34)35)27-18(31)5-3-4-14(26)20(32)33;/h6-9,14,24,29-30H,3-5,10-11,26H2,1-2H3,(H,27,31)(H,32,33)(H,34,35);/b17-9-;/t14-,24-,25+;/m1./s1