Teuclatriol - ≥95% , CAS No.152110-17-3

CAS: 152110-17-3 Cat. No.: T935695 PubChem CID: 91884970

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C1CCC(C2CCC(C2C1O)(C)O)(C)O
• IUPAC Name: (1S,3aR,4R,7S,8R,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol
• InChIKey: CXQOZINRAFPQEX-QFEQQRJNSA-N
• INCHI: 1S/C15H28O3/c1-9(2)10-5-7-14(3,17)11-6-8-15(4,18)12(11)13(10)16/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12+,13+,14+,15-/m0/s1
• Isomeric SMILES: CC(C)[C@@H]1CC[C@@]([C@@H]2CC[C@]([C@H]2[C@@H]1O)(C)O)(C)O
• PubChem CID: 91884970
• MeSH Entry Terms: 1alpha,5beta-guaiane-4beta,6beta,10alpha-triol;teuclatriol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Guaianes
• Alternative Parents: Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Polyols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Guaiane sesquiterpenoid - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Polyol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.
• 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: 256.380 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 256.204 Da
• Monoisotopic Mass: 256.204 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 317.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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