Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1CC(C(CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O |
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| IUPAC Name | 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid |
| InChIKey | XYUFCXJZFZPEJD-XMSQKQJNSA-N |
| INCHI | 1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1 |
| Isomeric SMILES | C1C[C@H]([C@@H](CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O |
| PubChem CID | 5287736 |
| Molecular Weight | 550.51 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzophenones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzophenones |
| Alternative Parents | Diphenylmethanes Aryl-phenylketones m-Hydroxybenzoic acid esters Hydroxybenzoic acid derivatives Benzoic acids Benzamides Resorcinols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Azepanes Vinylogous acids Secondary carboxylic acid amides Amino acids Carboxylic acid esters Dialkylamines Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzophenone - Diphenylmethane - Aryl-phenylketone - M-hydroxybenzoic acid ester - Hydroxybenzoic acid - Benzoate ester - Benzoic acid - Benzamide - Benzoic acid or derivatives - Benzoyl - Resorcinol - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Azepane - Vinylogous acid - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxylic acid ester - Carboxamide group - Ketone - Amino acid - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Carboxylic acid - Organic nitrogen compound - Amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. |
| External Descriptors | Not available |
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| Molecular Weight | 550.500 g/mol |
|---|---|
| XLogP3 | 0.700 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 8 |
| Exact Mass | 550.159 Da |
| Monoisotopic Mass | 550.159 Da |
| Topological Polar Surface Area | 203.000 Ų |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Complexity | 911.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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