(6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C31H27N3O14S — CID 70488603

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70488603) has the molecular formula C31H27N3O14S and a molecular weight of 697.63 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70488603
• Molecular Formula: C31H27N3O14S
• Molecular Weight: 697.63 g/mol
• Exact Mass: 697.12
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(NC(=O)c3c(C)oc4cc(O)c(O)cc4c3=O)c3ccc(OCC(=O)O)cc3)[C@H]2SC1
• InChI: InChI=1S/C31H27N3O14S/c1-12-22(26(40)17-7-18(36)19(37)8-20(17)48-12)27(41)32-23(14-3-5-16(6-4-14)47-10-21(38)39)28(42)33-24-29(43)34-25(31(44)45)15(9-46-13(2)35)11-49-30(24)34/h3-8,23-24,30,36-37H,9-11H2,1-2H3,(H,32,41)(H,33,42)(H,38,39)(H,44,45)/t23?,24-,30-/m1/s1
• InChIKey: RBIDPBXWAGYMGV-BRIBSHKJSA-N
• XLogP: 0.75
• TPSA: 259.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.63
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70488603) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(NC(=O)c3c(C)oc4cc(O)c(O)cc4c3=O)c3ccc(OCC(=O)O)cc3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RBIDPBXWAGYMGV-BRIBSHKJSA-N. The full InChI is InChI=1S/C31H27N3O14S/c1-12-22(26(40)17-7-18(36)19(37)8-20(17)48-12)27(41)32-23(14-3-5-16(6-4-14)47-10-21(38)39)28(42)33-24-29(43)34-25(31(44)45)15(9-46-13(2)35)11-49-30(24)34/h3-8,23-24,30,36-37H,9-11H2,1-2H3,(H,32,41)(H,33,42)(H,38,39)(H,44,45)/t23?,24-,30-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 697.63 g/mol, XLogP of 0.75, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70488603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).