6-Demethyltetracycline - ≥98% , CAS No.987-02-0

CAS: 987-02-0 Cat. No.: D1344896 Molecular Weight: 430.41 PubChem CID: 54682469

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)C1C2CC3C(C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O
• IUPAC Name: (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• InChIKey: RMVMLZHPWMTQGK-SOUFLCLCSA-N
• INCHI: 1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-26,29,31H,6H2,1-2H3,(H2,22,30)/t8-,9-,14-,15+,21-/m0/s1
• Isomeric SMILES: CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O
• PubChem CID: 54682469
• Molecular Weight: 430.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Tetracyclines

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Tetracyclines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracyclines
• Alternative Parents: Anthracenecarboxylic acids and derivatives Naphthols and derivatives Cyclohexenones Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Tertiary alcohols Trialkylamines Secondary alcohols Primary carboxylic acid amides Cyclic alcohols and derivatives Amino acids and derivatives Polyols Enols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetracycline - Anthracene carboxylic acid or derivatives - 1-naphthol - Naphthalene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Cyclohexenone - Aralkylamine - Benzenoid - Vinylogous acid - Tertiary alcohol - Cyclic alcohol - Cyclic ketone - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Primary carboxylic acid amide - Ketone - Carboxamide group - Amino acid or derivatives - Polyol - Enol - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.
• 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: 430.400 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 430.138 Da
• Monoisotopic Mass: 430.138 Da
• Topological Polar Surface Area: 182.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 924.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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