cetocycline - Moligand™ , CAS No.29144-42-1

CAS: 29144-42-1 Cat. No.: C608482 PubChem CID: 71402

GRADE & PURITY Moligand™

Synonyms

1,12-(4H,5H)-Naphthacenedione, 2-acetyl-4-alpha-amino-4a-beta,12a-dihydro- 3,10,11,12a-beta-tetrahydroxy-6,9-dimethyl- | DTXSID50951750 | rel-(4R,4aS,12aS)-2-Acetyl-4-amino-4a,12a-dihydro-3,10,11,12a-tetrahydroxy-6,9-dimethyl-1,12(4H,5H)-naphthacenedione

Storage

Room temperature

Specifications

Sinonimi

1,12-(4H,5H)-Naphthacenedione, 2-acetyl-4-alpha-amino-4a-beta,12a-dihydro- 3,10,11,12a-beta-tetrahydroxy-6,9-dimethyl- | DTXSID50951750 | rel-(4R,4aS,12aS)-2-Acetyl-4-amino-4a,12a-dihydro-3,10,11,12a-tetrahydroxy-6,9-dimethyl-1,12(4H,5H)-naphthacenedione

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Nomi e identificatori

• Sorrisi canonici: CC(=O)C1=C(O)[C@@]2([C@H]([C@H](C1=O)N)Cc1c(C2=O)c(O)c2c(c1C)ccc(c2O)C)O
• IUPAC Name: (1R,4aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione
• InChIKey: LUYXWZOOMKBUMB-ONJZCGHCSA-N
• INCHI: 1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-26,28,30H,6,23H2,1-3H3/t12-,16+,22+/m0/s1
• Isomeri SMILES: CC1=C(C2=C(C3=C(C[C@H]4[C@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)C)N)C(=C2C=C1)C)O)O
• PubChem CID: 71402

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthols and derivatives
• Alternative Parents: Tetralins Aryl alkyl ketones Cyclohexenones Aralkylamines 1-hydroxy-4-unsubstituted benzenoids Gamma-amino ketones Vinylogous acids Tertiary alcohols Polyols Enols Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-naphthol - Tetralin - Aryl ketone - Aryl alkyl ketone - 1-hydroxy-4-unsubstituted benzenoid - Cyclohexenone - Aralkylamine - Gamma-aminoketone - Tertiary alcohol - Vinylogous acid - Cyclic ketone - Ketone - Enol - Polyol - Amine - Primary amine - Alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Primary aliphatic amine - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 411.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 411.132 Da
• Monoisotopic Mass: 411.132 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 837.000
• 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

Domande frequenti

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 29144-42-1. InChIKey LUYXWZOOMKBUMB-ONJZCGHCSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.