Carpaine - ≥95% , CAS No.3463-92-1

CAS: 3463-92-1 Cat. No.: C1343732 Número EC: 222-414-2 PubChem CID: 442630

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1C2CCC(N1)CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)NC3C
• IUPAC Name: (1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione
• InChIKey: AMSCMASJCYVAIF-QCVMBYIASA-N
• INCHI: 1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1
• Isómeros SMILES: C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C
• CAS alternativo: 3463-92-1
• PubChem CID: 442630
• Términos de entrada MeSH: carpaine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Macrolides and analogues

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Macrolides and analogues
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolides and analogues
• Alternative Parents: Alkaloids and derivatives Piperidines Dicarboxylic acids and derivatives Lactones Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Macrolide - Alkaloid or derivatives - Dicarboxylic acid or derivatives - Piperidine - Amino acid or derivatives - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Secondary aliphatic amine - Oxacycle - Secondary amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
• External Descriptors: Piperidine alkaloids

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

Propiedades químicas y físicas

• Peso molecular: 478.700 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 478.377 Da
• Monoisotopic Mass: 478.377 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 561.000
• 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