3-Demethylthiocolchicine - ≥99% , CAS No.87424-25-7

CAS: 87424-25-7 Cat. No.: D1343502 Molecular Weight: 401.48 EC Number: 630-564-9 PubChem CID: 84076

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O
• IUPAC Name: N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• InChIKey: PKYOHQGXPPVIGD-HNNXBMFYSA-N
• INCHI: 1S/C21H23NO5S/c1-11(23)22-15-7-5-12-9-17(25)20(26-2)21(27-3)19(12)13-6-8-18(28-4)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
• Isomeric SMILES: CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O
• PubChem CID: 84076
• Molecular Weight: 401.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbon derivatives
    • Class Tropones

• Kingdom: Organic compounds
• Superclass: Hydrocarbon derivatives
• Class: Tropones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropones
• Alternative Parents: Anisoles Alkylarylthioethers Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Acetamides Secondary carboxylic acid amides Cyclic ketones Sulfenyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Aryl thioether - Anisole - Tropone - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Alkylarylthioether - Benzenoid - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Cyclic ketone - Carboxylic acid derivative - Ether - Thioether - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organosulfur compound - Organic oxide - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tropones. These are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group.
• 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: 401.500 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 401.13 Da
• Monoisotopic Mass: 401.13 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 728.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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