7-[2-[3-carboxy-4-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)phenyl]sulfanylethanoylamino]-8-oxidanylidene-3-[[2-oxidanylidene-2-[4-(3-oxidanyl-7-oxidanylidene-phenoxazin-4-yl)carbonylpiperazin-1-yl]ethyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[2-[3-carboxy-4-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)phenyl]sulfanylethanoylamino]-8-oxidanylidene-3-[[2-oxidanylidene-2-[4-(3-oxidanyl-7-oxidanylidene-phenoxazin-4-yl)carbonylpiperazin-1-yl]ethyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[2-[3-carboxy-4-(3-hydroxy-6-oxo-xanthen-9-yl)phenyl]sulfanylacetyl]amino]-3-[[2-[4-(3-hydroxy-7-oxo-phenoxazine-4-carbonyl)piperazin-1-yl]-2-oxo-ethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[2-[[3-carboxy-4-(3-hydroxy-6-oxo-9-xanthenyl)phenyl]thio]-1-oxoethyl]amino]-3-[[[2-[4-[(3-hydroxy-7-oxo-4-phenoxazinyl)-oxomethyl]-1-piperazinyl]-2-oxoethyl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[2-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylacetyl]amino]-3-[[2-[4-(3-hydroxy-7-oxophenoxazine-4-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[2-[[3-carboxy-4-(3-hydroxy-6-keto-xanthen-9-yl)phenyl]thio]acetyl]amino]-3-[[[2-[4-(3-hydroxy-7-keto-phenoxazine-4-carbonyl)piperazino]-2-keto-ethyl]thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C49H37N5O14S3 MolecularWeight: 1016.03818

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C(=O)CSCC2=C(N3C(C(C3=O)NC(=O)CSC4=CC(=C(C=C4)C5=C6C=CC(=O)C=C6OC7=C5C=CC(=C7)O)C(=O)O)SC2)C(=O)O)C(=O)C8=C(C=CC9=C8OC1=CC(=O)C=CC1=N9)O

Isomeric SMILES

C1CN(CCN1C(=O)CSCC2=C(N3C(C(C3=O)NC(=O)CSC4=CC(=C(C=C4)C5=C6C=CC(=O)C=C6OC7=C5C=CC(=C7)O)C(=O)O)SC2)C(=O)O)C(=O)C8=C(C=CC9=C8OC1=CC(=O)C=CC1=N9)O

InChI

InChI=1S/C49H37N5O14S3/c55-24-1-5-29-35(15-24)67-36-16-25(56)2-6-30(36)40(29)28-7-4-27(18-31(28)48(63)64)70-21-38(59)51-42-46(62)54-43(49(65)66)23(20-71-47(42)54)19-69-22-39(60)52-11-13-53(14-12-52)45(61)41-34(58)10-9-33-44(41)68-37-17-26(57)3-8-32(37)50-33/h1-10,15-18,42,47,55,58H,11-14,19-22H2,(H,51,59)(H,63,64)(H,65,66)