Benzoylgomisin H - ≥97% , CAS No.66056-23-3

CAS: 66056-23-3 Cat. No.: B942076 PubChem CID: 14992069

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC(=O)C4=CC=CC=C4)OC)OC
• IUPAC Name: [(9S,10S)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
• InChIKey: AZQOQICAWOAGEN-ZOKDDAQRSA-N
• INCHI: 1S/C30H34O8/c1-17-13-19-14-21(33-3)26(36-6)28(38-29(31)18-11-9-8-10-12-18)23(19)24-20(16-30(17,2)32)15-22(34-4)25(35-5)27(24)37-7/h8-12,14-15,17,32H,13,16H2,1-7H3/t17-,30-/m0/s1
• Isomeric SMILES: C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC(=O)C4=CC=CC=C4)OC)OC
• Alternate CAS: 66056-23-3
• PubChem CID: 14992069

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Tannins
      • Subclass Hydrolyzable tannins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Tannins
• Subclass: Hydrolyzable tannins
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydrolyzable tannins
• Alternative Parents: Dibenzocyclooctadiene lignans Phenol esters Benzoic acid esters Benzoyl derivatives Anisoles Alkyl aryl ethers Tertiary alcohols Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Hydrolyzable tannin - Dibenzocyclooctane lignan - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenol ether - Benzoyl - Anisole - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Tertiary alcohol - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
• 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

Chemical and Physical Properties

• Molecular Weight: 522.600 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 522.225 Da
• Monoisotopic Mass: 522.225 Da
• Topological Polar Surface Area: 92.700 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 771.000
• 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