sodium (4S,6R,7R)-3-[[(3aS,6aR)-2-(3-fluoro-4,5-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H36FN6NaO10S2 — CID 172916821

About sodium (4S,6R,7R)-3-[[(3aS,6aR)-2-(3-fluoro-4,5-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (4S,6R,7R)-3-[[(3aS,6aR)-2-(3-fluoro-4,5-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172916821) has the molecular formula C33H36FN6NaO10S2 and a molecular weight of 782.80 g/mol. Its IUPAC name is sodium (4S,6R,7R)-3-[[(3aS,6aR)-2-(3-fluoro-4,5-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (4S,6R,7R)-3-[[(3aS,6aR)-2-(3-fluoro-4,5-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172916821
• Molecular Formula: C33H36FN6NaO10S2
• Molecular Weight: 782.80 g/mol
• Exact Mass: 782.18
• IUPAC Name: sodium (4S,6R,7R)-3-[[(3aS,6aR)-2-(3-fluoro-4,5-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[C@@H]1S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C(=O)N2C(C(=O)[O-])=C1C[N+]1(C)C[C@H]2CN(C(=O)c3cc(O)c(O)c(F)c3)C[C@H]2C1.[Na+]
• InChI: InChI=1S/C33H37FN6O10S2.Na/c1-14-19(12-40(4)10-16-8-38(9-17(16)11-40)27(44)15-5-20(34)26(43)23(42)6-15)25(30(46)47)39-28(45)18(29(39)52-14)7-22(41)24(21-13-51-32(35)36-21)37-50-33(2,3)31(48)49;/h5-6,13-14,16-18,29H,7-12H2,1-4H3,(H5-,35,36,37,41,42,43,44,46,47,48,49);/q;+1/p-1/t14-,16-,17+,18+,29+,40?;/m0./s1
• InChIKey: WNLJKLIAMQSAIB-PVJFEMAOSA-M
• XLogP: -3.74
• TPSA: 238.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.80
LogP ≤ 5	-3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (4S,6R,7R)-3-[[(3aS,6aR)-2-(3-fluoro-4,5-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (4S,6R,7R)-3-[[(3aS,6aR)-2-(3-fluoro-4,5-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172916821) is sodium (4S,6R,7R)-3-[[(3aS,6aR)-2-(3-fluoro-4,5-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (4S,6R,7R)-3-[[(3aS,6aR)-2-(3-fluoro-4,5-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (4S,6R,7R)-3-[[(3aS,6aR)-2-(3-fluoro-4,5-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[C@@H]1S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C(=O)N2C(C(=O)[O-])=C1C[N+]1(C)C[C@H]2CN(C(=O)c3cc(O)c(O)c(F)c3)C[C@H]2C1.[Na+].

What is the InChIKey of sodium (4S,6R,7R)-3-[[(3aS,6aR)-2-(3-fluoro-4,5-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WNLJKLIAMQSAIB-PVJFEMAOSA-M. The full InChI is InChI=1S/C33H37FN6O10S2.Na/c1-14-19(12-40(4)10-16-8-38(9-17(16)11-40)27(44)15-5-20(34)26(43)23(42)6-15)25(30(46)47)39-28(45)18(29(39)52-14)7-22(41)24(21-13-51-32(35)36-21)37-50-33(2,3)31(48)49;/h5-6,13-14,16-18,29H,7-12H2,1-4H3,(H5-,35,36,37,41,42,43,44,46,47,48,49);/q;+1/p-1/t14-,16-,17+,18+,29+,40?;/m0./s1.

What are the key properties of sodium (4S,6R,7R)-3-[[(3aS,6aR)-2-(3-fluoro-4,5-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (4S,6R,7R)-3-[[(3aS,6aR)-2-(3-fluoro-4,5-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 782.80 g/mol, XLogP of -3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4S,6R,7R)-3-[[(3aS,6aR)-2-(3-fluoro-4,5-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172916821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).