sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C42H45N4NaO14 — CID 158636755

About sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 158636755) has the molecular formula C42H45N4NaO14 and a molecular weight of 852.83 g/mol. Its IUPAC name is sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 158636755
• Molecular Formula: C42H45N4NaO14
• Molecular Weight: 852.83 g/mol
• Exact Mass: 852.28
• IUPAC Name: sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(N4CCOC4=O)cc3)C[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(N4CCOC4=O)cc3)C[C@H]12.[Na+]
• InChI: InChI=1S/C24H28N2O8.C18H18N2O6.Na/c1-13(27)18-17-11-16(14-5-7-15(8-6-14)25-9-10-32-23(25)31)19(26(17)20(18)28)21(29)33-12-34-22(30)24(2,3)4;1-9(21)14-13-8-12(15(17(23)24)20(13)16(14)22)10-2-4-11(5-3-10)19-6-7-26-18(19)25;/h5-8,13,17-18,27H,9-12H2,1-4H3;2-5,9,13-14,21H,6-8H2,1H3,(H,23,24);/q;;+1/p-1/t13-,17-,18-;9-,13-,14-;/m11./s1
• InChIKey: HZWCTMZMIRQTGO-QWMGEWDMSA-M
• XLogP: -1.22
• TPSA: 232.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.83
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 158636755) is sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(N4CCOC4=O)cc3)C[C@H]12.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(N4CCOC4=O)cc3)C[C@H]12.[Na+].

What is the InChIKey of sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is HZWCTMZMIRQTGO-QWMGEWDMSA-M. The full InChI is InChI=1S/C24H28N2O8.C18H18N2O6.Na/c1-13(27)18-17-11-16(14-5-7-15(8-6-14)25-9-10-32-23(25)31)19(26(17)20(18)28)21(29)33-12-34-22(30)24(2,3)4;1-9(21)14-13-8-12(15(17(23)24)20(13)16(14)22)10-2-4-11(5-3-10)19-6-7-26-18(19)25;/h5-8,13,17-18,27H,9-12H2,1-4H3;2-5,9,13-14,21H,6-8H2,1H3,(H,23,24);/q;;+1/p-1/t13-,17-,18-;9-,13-,14-;/m11./s1.

What are the key properties of sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 852.83 g/mol, XLogP of -1.22, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 158636755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).