Carpaine - ≥95% , CAS No.3463-92-1

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

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: 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
• Isomères 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 alternatif: 3463-92-1
• PubChem CID: 442630
• Termes d'entrée MeSH: carpaine

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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