disodium;(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxylatomethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H25N3Na2O15S — CID 70487600

About disodium;(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxylatomethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

disodium;(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxylatomethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70487600) has the molecular formula C31H25N3Na2O15S and a molecular weight of 757.59 g/mol. Its IUPAC name is disodium;(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxylatomethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxylatomethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70487600
• Molecular Formula: C31H25N3Na2O15S
• Molecular Weight: 757.59 g/mol
• Exact Mass: 757.08
• IUPAC Name: disodium;(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxylatomethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO[C@@]1(NC(=O)C(NC(=O)c2coc3cc(O)c(O)cc3c2=O)c2ccc(OCC(=O)[O-])cc2)C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]21.[Na+].[Na+]
• InChI: InChI=1S/C31H27N3O15S.2Na/c1-13(35)47-9-15-12-50-30-31(46-2,29(45)34(30)24(15)28(43)44)33-27(42)23(14-3-5-16(6-4-14)48-11-22(38)39)32-26(41)18-10-49-21-8-20(37)19(36)7-17(21)25(18)40;;/h3-8,10,23,30,36-37H,9,11-12H2,1-2H3,(H,32,41)(H,33,42)(H,38,39)(H,43,44);;/q;2*+1/p-2/t23?,30-,31-;;/m0../s1
• InChIKey: AMGOGJIWSCEYJQ-QJAAIDQTSA-L
• XLogP: -8.25
• TPSA: 274.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.59
LogP ≤ 5	-8.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxylatomethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of disodium;(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxylatomethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70487600) is disodium;(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxylatomethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for disodium;(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxylatomethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for disodium;(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxylatomethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@@]1(NC(=O)C(NC(=O)c2coc3cc(O)c(O)cc3c2=O)c2ccc(OCC(=O)[O-])cc2)C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]21.[Na+].[Na+].

What is the InChIKey of disodium;(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxylatomethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AMGOGJIWSCEYJQ-QJAAIDQTSA-L. The full InChI is InChI=1S/C31H27N3O15S.2Na/c1-13(35)47-9-15-12-50-30-31(46-2,29(45)34(30)24(15)28(43)44)33-27(42)23(14-3-5-16(6-4-14)48-11-22(38)39)32-26(41)18-10-49-21-8-20(37)19(36)7-17(21)25(18)40;;/h3-8,10,23,30,36-37H,9,11-12H2,1-2H3,(H,32,41)(H,33,42)(H,38,39)(H,43,44);;/q;2*+1/p-2/t23?,30-,31-;;/m0../s1.

What are the key properties of disodium;(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxylatomethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

disodium;(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxylatomethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 757.59 g/mol, XLogP of -8.25, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxylatomethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70487600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).