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

C28H23N3O12S — CID 54293668

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

(6S,7R)-3-(acetyloxymethyl)-7-[[2-[(6,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54293668) has the molecular formula C28H23N3O12S and a molecular weight of 625.57 g/mol. Its IUPAC name is (6S,7R)-3-(acetyloxymethyl)-7-[[2-[(6,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-(acetyloxymethyl)-7-[[2-[(6,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54293668
• Molecular Formula: C28H23N3O12S
• Molecular Weight: 625.57 g/mol
• Exact Mass: 625.10
• IUPAC Name: (6S,7R)-3-(acetyloxymethyl)-7-[[2-[(6,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)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)c3coc4c(O)cc(O)cc4c3=O)c3ccc(O)cc3)[C@@H]2SC1
• InChI: InChI=1S/C28H23N3O12S/c1-11(32)42-8-13-10-44-27-20(26(39)31(27)21(13)28(40)41)30-25(38)19(12-2-4-14(33)5-3-12)29-24(37)17-9-43-23-16(22(17)36)6-15(34)7-18(23)35/h2-7,9,19-20,27,33-35H,8,10H2,1H3,(H,29,37)(H,30,38)(H,40,41)/t19?,20-,27+/m1/s1
• InChIKey: RZHAFZMSHNNTDM-WZYWLRQPSA-N
• XLogP: 0.68
• TPSA: 233.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.57
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-3-(acetyloxymethyl)-7-[[2-[(6,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54293668) is (6S,7R)-3-(acetyloxymethyl)-7-[[2-[(6,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-3-(acetyloxymethyl)-7-[[2-[(6,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)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)c3coc4c(O)cc(O)cc4c3=O)c3ccc(O)cc3)[C@@H]2SC1.

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

The InChIKey is RZHAFZMSHNNTDM-WZYWLRQPSA-N. The full InChI is InChI=1S/C28H23N3O12S/c1-11(32)42-8-13-10-44-27-20(26(39)31(27)21(13)28(40)41)30-25(38)19(12-2-4-14(33)5-3-12)29-24(37)17-9-43-23-16(22(17)36)6-15(34)7-18(23)35/h2-7,9,19-20,27,33-35H,8,10H2,1H3,(H,29,37)(H,30,38)(H,40,41)/t19?,20-,27+/m1/s1.

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

(6S,7R)-3-(acetyloxymethyl)-7-[[2-[(6,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 625.57 g/mol, XLogP of 0.68, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-(acetyloxymethyl)-7-[[2-[(6,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54293668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).