6-[[2-azanyl-2-(4-propanoyloxyphenyl)ethanoyl]amino]-2-ethanoyl-3-[(8-methoxycarbonyloxy-2-oxidanidyl-4-oxidanylidene-1,2-benzoxazin-2-ium-3-yl)methyl]-3-methyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Systemtic Name: 6-[[2-azanyl-2-(4-propanoyloxyphenyl)ethanoyl]amino]-2-ethanoyl-3-[(8-methoxycarbonyloxy-2-oxidanidyl-4-oxidanylidene-1,2-benzoxazin-2-ium-3-yl)methyl]-3-methyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Openeye Name: 2-acetyl-6-[[2-amino-2-(4-propanoyloxyphenyl)acetyl]amino]-3-[(8-methoxycarbonyloxy-2-oxido-4-oxo-1,2-benzoxazin-2-ium-3-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CAS Name: 2-acetyl-6-[[2-amino-1-oxo-2-[4-(1-oxopropoxy)phenyl]ethyl]amino]-3-[(8-methoxycarbonyloxy-2-oxido-4-oxo-1,2-benzoxazin-2-ium-3-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name: 2-acetyl-6-[[2-amino-2-(4-propanoyloxyphenyl)acetyl]amino]-3-[(8-methoxycarbonyloxy-2-oxido-4-oxo-1,2-benzoxazin-2-ium-3-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Traditional Name: 2-acetyl-6-[[2-amino-2-(4-propionyloxyphenyl)acetyl]amino]-3-[(8-carbomethoxyoxy-4-keto-2-oxido-1,2-benzoxazin-2-ium-3-yl)methyl]-7-keto-3-methyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Formula: C31H30N4O13S MolecularWeight: 698.6539

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OC1=CC=C(C=C1)C(C(=O)NC2C3N(C2=O)C(C(S3)(C)CC4=[N+](OC5=C(C4=O)C=CC=C5OC(=O)OC)[O-])(C(=O)C)C(=O)O)N

Isomeric SMILES

CCC(=O)OC1=CC=C(C=C1)C(C(=O)NC2C3N(C2=O)C(C(S3)(C)CC4=[N+](OC5=C(C4=O)C=CC=C5OC(=O)OC)[O-])(C(=O)C)C(=O)O)N

InChI

InChI=1S/C31H30N4O13S/c1-5-20(37)46-16-11-9-15(10-12-16)21(32)25(39)33-22-26(40)34-27(22)49-30(3,31(34,14(2)36)28(41)42)13-18-23(38)17-7-6-8-19(47-29(43)45-4)24(17)48-35(18)44/h6-12,21-22,27H,5,13,32H2,1-4H3,(H,33,39)(H,41,42)