Stearyl Gallate - ≥97% , CAS No.10361-12-3

CAS: 10361-12-3 Cat. No.: S161119 Molecular Weight: 422.61 EC Number: 689-269-9 PubChem CID: 473591

GRADE & PURITY ≥97%

Synonyms

BRNPAEUKZMBRLQ-UHFFFAOYSA-N | Benzoic acid, 3,4,5-trihydroxy-, octadecyl ester | Stearyl-gallat | M6740S6023 | Gallic acid, octadecyl ester | Nipagallin ST | UNII-M6740S6023 | 3,4,5-TRIHYDROXYBENZOIC ACID STEARYL ESTER | 1-Boc-amino-3,6,9-trioxaundecanyl-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BRNPAEUKZMBRLQ-UHFFFAOYSA-N | Benzoic acid, 3, 4, 5-trihydroxy-, octadecyl ester | Stearyl-gallat | M6740S6023 | Gallic acid, octadecyl ester | Nipagallin ST | UNII-M6740S6023 | 3, 4, 5-TRIHYDROXYBENZOIC ACID STEARYL ESTER | 1-Boc-amino-3, 6, 9-trioxaundecanyl-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504758932
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758932
• Canonical Smiles: CCCCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
• IUPAC Name: octadecyl 3,4,5-trihydroxybenzoate
• InChIKey: BRNPAEUKZMBRLQ-UHFFFAOYSA-N
• INCHI: 1S/C25H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-25(29)21-19-22(26)24(28)23(27)20-21/h19-20,26-28H,2-18H2,1H3
• Isomeric SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
• PubChem CID: 473591
• Molecular Weight: 422.61
• Reaxy-Rn: 3444516

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Gallic acid and derivatives
            • Level7 Galloyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Gallic acid and derivatives
• Direct Parent: Galloyl esters
• Alternative Parents: p-Hydroxybenzoic acid alkyl esters m-Hydroxybenzoic acid esters Pyrogallols and derivatives Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Polyols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Galloyl ester - P-hydroxybenzoic acid alkyl ester - M-hydroxybenzoic acid ester - P-hydroxybenzoic acid ester - Benzoate ester - Benzenetriol - Pyrogallol derivative - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Polyol - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

HL-60 (67320 Activities)

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Associated Targets(non-human)

Nannizzia gypsea (2039 Activities)

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Aspergillus flavus (8875 Activities)

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Aspergillus niger (16508 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Aspergillus fumigatus (16427 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Candida tropicalis (8381 Activities)

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Trichophyton rubrum (3646 Activities)

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Epidermophyton floccosum (561 Activities)

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Coptotermes formosanus (677 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water
• Melt Point(°C): 104 °C
• Molecular Weight: 422.600 g/mol
• XLogP3: 9.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 19
• Exact Mass: 422.303 Da
• Monoisotopic Mass: 422.303 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 402.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

References

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