Gomisin S - ≥97% , CAS No.119239-49-5

CAS: 119239-49-5 Cat. No.: G1248358 PubChem CID: 14213995

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1C)O)OC)OC)OC)OC)OC)O
• IUPAC Name: (9S,10S,11S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,11-diol
• InChIKey: FNANNZAGLCKFOL-ZKTNFTSUSA-N
• INCHI: 1S/C23H30O7/c1-11-8-13-9-15(24)20(27-4)22(29-6)17(13)18-14(19(25)12(11)2)10-16(26-3)21(28-5)23(18)30-7/h9-12,19,24-25H,8H2,1-7H3/t11-,12-,19-/m0/s1
• Isomeric SMILES: C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@H]([C@H]1C)O)OC)OC)OC)OC)OC)O
• PubChem CID: 14213995

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 Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Hydrolyzable tannin - Dibenzocyclooctane lignan - Phenol ether - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Benzenoid - Secondary alcohol - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen 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: 418.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 418.199 Da
• Monoisotopic Mass: 418.199 Da
• Topological Polar Surface Area: 86.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 546.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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