4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid

C66H38N2O18 — CID 170905208

About 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid

4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid (PubChem CID 170905208) has the molecular formula C66H38N2O18 and a molecular weight of 1147.03 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid
• PubChem CID: 170905208
• Molecular Formula: C66H38N2O18
• Molecular Weight: 1147.03 g/mol
• Exact Mass: 1146.21
• IUPAC Name: 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid
• SMILES: O=C(ON1C(=O)CCC1=O)c1ccc(-c2c3ccc4cc(O)ccc4c3oc3c2ccc2cc(=O)ccc23)c(C(=O)O)c1.O=C(ON1C(=O)CCC1=O)c1ccc(C(=O)O)c(-c2c3ccc4cc(O)ccc4c3oc3c2ccc2cc(=O)ccc23)c1
• InChI: InChI=1S/2C33H19NO9/c35-19-4-9-21-16(13-19)1-7-24-29(25-8-2-17-14-20(36)5-10-22(17)31(25)42-30(21)24)26-15-18(3-6-23(26)32(39)40)33(41)43-34-27(37)11-12-28(34)38;35-19-4-9-21-16(13-19)1-7-24-29(25-8-2-17-14-20(36)5-10-22(17)31(25)42-30(21)24)23-6-3-18(15-26(23)32(39)40)33(41)43-34-27(37)11-12-28(34)38/h2*1-10,13-15,35H,11-12H2,(H,39,40)
• InChIKey: VMUSMCFTPFYGCZ-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 302.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.03
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid?

The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid (CID 170905208) is 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid.

What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid?

The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid is O=C(ON1C(=O)CCC1=O)c1ccc(-c2c3ccc4cc(O)ccc4c3oc3c2ccc2cc(=O)ccc23)c(C(=O)O)c1.O=C(ON1C(=O)CCC1=O)c1ccc(C(=O)O)c(-c2c3ccc4cc(O)ccc4c3oc3c2ccc2cc(=O)ccc23)c1.

What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid?

The InChIKey is VMUSMCFTPFYGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H19NO9/c35-19-4-9-21-16(13-19)1-7-24-29(25-8-2-17-14-20(36)5-10-22(17)31(25)42-30(21)24)26-15-18(3-6-23(26)32(39)40)33(41)43-34-27(37)11-12-28(34)38;35-19-4-9-21-16(13-19)1-7-24-29(25-8-2-17-14-20(36)5-10-22(17)31(25)42-30(21)24)23-6-3-18(15-26(23)32(39)40)33(41)43-34-27(37)11-12-28(34)38/h2*1-10,13-15,35H,11-12H2,(H,39,40).

What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid?

4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid has a molecular weight of 1147.03 g/mol, XLogP of 11.09, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid is sourced from PubChem (CID 170905208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).