(6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid

C53H43N5O14S3 — CID 139372185

About (6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid

(6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid (PubChem CID 139372185) has the molecular formula C53H43N5O14S3 and a molecular weight of 1070.15 g/mol. Its IUPAC name is (6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
• PubChem CID: 139372185
• Molecular Formula: C53H43N5O14S3
• Molecular Weight: 1070.15 g/mol
• Exact Mass: 1069.20
• IUPAC Name: (6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
• SMILES: Cc1cc(OCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc1C1c2ccc(OC(=O)Cc3ccc(SCC4=C(C(=O)O)N5C(=O)C(NC(=O)Cc6cccs6)[C@H]5SC45CC5)cc3)cc2OC2=CC(=O)C=CC21
• InChI: InChI=1S/C53H43N5O14S3/c1-28-19-34(70-17-16-54-49(62)30-21-31(57(66)67)23-32(22-30)58(68)69)7-12-38(28)46-39-11-6-33(59)24-42(39)72-43-25-35(8-13-40(43)46)71-45(61)20-29-4-9-36(10-5-29)74-27-41-48(52(64)65)56-50(63)47(51(56)75-53(41)14-15-53)55-44(60)26-37-3-2-18-73-37/h2-13,18-19,21-25,39,46-47,51H,14-17,20,26-27H2,1H3,(H,54,62)(H,55,60)(H,64,65)/t39?,46?,47?,51-/m1/s1
• InChIKey: RVKJERRMEHDWLC-UFXRDCSKSA-N
• XLogP: 7.60
• TPSA: 263.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.15
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid?

The IUPAC name of (6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid (CID 139372185) is (6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid?

The canonical SMILES for (6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid is Cc1cc(OCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc1C1c2ccc(OC(=O)Cc3ccc(SCC4=C(C(=O)O)N5C(=O)C(NC(=O)Cc6cccs6)[C@H]5SC45CC5)cc3)cc2OC2=CC(=O)C=CC21.

What is the InChIKey of (6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid?

The InChIKey is RVKJERRMEHDWLC-UFXRDCSKSA-N. The full InChI is InChI=1S/C53H43N5O14S3/c1-28-19-34(70-17-16-54-49(62)30-21-31(57(66)67)23-32(22-30)58(68)69)7-12-38(28)46-39-11-6-33(59)24-42(39)72-43-25-35(8-13-40(43)46)71-45(61)20-29-4-9-36(10-5-29)74-27-41-48(52(64)65)56-50(63)47(51(56)75-53(41)14-15-53)55-44(60)26-37-3-2-18-73-37/h2-13,18-19,21-25,39,46-47,51H,14-17,20,26-27H2,1H3,(H,54,62)(H,55,60)(H,64,65)/t39?,46?,47?,51-/m1/s1.

What are the key properties of (6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid?

(6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 1070.15 g/mol, XLogP of 7.60, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[4-[2-[[9-[4-[2-[(3,5-dinitrobenzoyl)amino]ethoxy]-2-methylphenyl]-6-oxo-8a,9-dihydroxanthen-3-yl]oxy]-2-oxoethyl]phenyl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 139372185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).