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

C29H25N3O13S — CID 57033272

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

(6S,7S)-3-(acetyloxymethyl)-7-[[2-[(7,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57033272) has the molecular formula C29H25N3O13S and a molecular weight of 655.59 g/mol. Its IUPAC name is (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(7,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(7,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57033272
• Molecular Formula: C29H25N3O13S
• Molecular Weight: 655.59 g/mol
• Exact Mass: 655.11
• IUPAC Name: (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(7,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)C(NC(=O)c2coc3c(O)c(O)ccc3c2=O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]21
• InChI: InChI=1S/C29H25N3O13S/c1-12(33)44-9-14-11-46-28-29(43-2,27(42)32(28)20(14)26(40)41)31-25(39)19(13-3-5-15(34)6-4-13)30-24(38)17-10-45-23-16(21(17)36)7-8-18(35)22(23)37/h3-8,10,19,28,34-35,37H,9,11H2,1-2H3,(H,30,38)(H,31,39)(H,40,41)/t19?,28-,29-/m0/s1
• InChIKey: LAYLJCKLTHDICT-OVJYBXIKSA-N
• XLogP: 0.66
• TPSA: 242.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.59
LogP ≤ 5	0.66
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(7,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57033272) is (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(7,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(7,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)C(NC(=O)c2coc3c(O)c(O)ccc3c2=O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]21.

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

The InChIKey is LAYLJCKLTHDICT-OVJYBXIKSA-N. The full InChI is InChI=1S/C29H25N3O13S/c1-12(33)44-9-14-11-46-28-29(43-2,27(42)32(28)20(14)26(40)41)31-25(39)19(13-3-5-15(34)6-4-13)30-24(38)17-10-45-23-16(21(17)36)7-8-18(35)22(23)37/h3-8,10,19,28,34-35,37H,9,11H2,1-2H3,(H,30,38)(H,31,39)(H,40,41)/t19?,28-,29-/m0/s1.

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

(6S,7S)-3-(acetyloxymethyl)-7-[[2-[(7,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 655.59 g/mol, XLogP of 0.66, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(7,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57033272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).