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

C33H19NO9 — CID 5229917

IUPAC5-(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
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(-c2c3ccc4cc(O)ccc4c3oc3c2ccc2cc(=O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C33H19NO9/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)23-6-3-18(15-26(23)32(39)40)33(41)43-34-27(37)11-12-28(34)38/h1-10,13-15,35H,11-12H2,(H,39,40)
InChIKeyPIRMFVCZCOSFPX-UHFFFAOYSA-N
MW573.51 g/mol
LogP5.54
Rot. Bonds4

About 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

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 5229917) has the molecular formula C33H19NO9 and a molecular weight of 573.51 g/mol. Its IUPAC name is 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 Name5-(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 CID5229917
Molecular FormulaC33H19NO9
Molecular Weight573.51 g/mol
Exact Mass573.11
IUPAC Name5-(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
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(-c2c3ccc4cc(O)ccc4c3oc3c2ccc2cc(=O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C33H19NO9/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)23-6-3-18(15-26(23)32(39)40)33(41)43-34-27(37)11-12-28(34)38/h1-10,13-15,35H,11-12H2,(H,39,40)
InChIKeyPIRMFVCZCOSFPX-UHFFFAOYSA-N
XLogP5.54
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.51
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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 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 5229917) is 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 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 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.
What is the InChIKey of 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 PIRMFVCZCOSFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19NO9/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)23-6-3-18(15-26(23)32(39)40)33(41)43-34-27(37)11-12-28(34)38/h1-10,13-15,35H,11-12H2,(H,39,40).
What are the key properties of 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?
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 573.51 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 5229917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).