12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid

C24H9BrO7 — CID 87476934

IUPAC12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid
SMILESO=C(O)c1ccc2c3ccc4c5c(cc(Br)c(c6ccc(C(=O)O)c1c26)c53)C(=O)OC4=O
InChIInChI=1S/C24H9BrO7/c25-15-7-14-18-13(23(30)32-24(14)31)6-2-9-8-1-4-11(21(26)27)17-12(22(28)29)5-3-10(16(8)17)19(15)20(9)18/h1-7H,(H,26,27)(H,28,29)
InChIKeyQDSJIHXDWAUZFU-UHFFFAOYSA-N
MW489.23 g/mol
LogP5.21
Rot. Bonds2

About 12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid

12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid (PubChem CID 87476934) has the molecular formula C24H9BrO7 and a molecular weight of 489.23 g/mol. Its IUPAC name is 12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid.

Molecular Properties

Compound Name12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid
PubChem CID87476934
Molecular FormulaC24H9BrO7
Molecular Weight489.23 g/mol
Exact Mass487.95
IUPAC Name12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid
SMILESO=C(O)c1ccc2c3ccc4c5c(cc(Br)c(c6ccc(C(=O)O)c1c26)c53)C(=O)OC4=O
InChIInChI=1S/C24H9BrO7/c25-15-7-14-18-13(23(30)32-24(14)31)6-2-9-8-1-4-11(21(26)27)17-12(22(28)29)5-3-10(16(8)17)19(15)20(9)18/h1-7H,(H,26,27)(H,28,29)
InChIKeyQDSJIHXDWAUZFU-UHFFFAOYSA-N
XLogP5.21
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.23
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic 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 12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid?
The IUPAC name of 12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid (CID 87476934) is 12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid.
What is the SMILES notation for 12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid?
The canonical SMILES for 12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid is O=C(O)c1ccc2c3ccc4c5c(cc(Br)c(c6ccc(C(=O)O)c1c26)c53)C(=O)OC4=O.
What is the InChIKey of 12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid?
The InChIKey is QDSJIHXDWAUZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H9BrO7/c25-15-7-14-18-13(23(30)32-24(14)31)6-2-9-8-1-4-11(21(26)27)17-12(22(28)29)5-3-10(16(8)17)19(15)20(9)18/h1-7H,(H,26,27)(H,28,29).
What are the key properties of 12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid?
12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid has a molecular weight of 489.23 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxylic acid is sourced from PubChem (CID 87476934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).