7-Acetyllycopsamine , CAS No.73544-48-6

CAS: 73544-48-6 Cat. No.: A1325446 Fórmula: C₁₇H₂₇NO₆ Peso molecular: 341.4 Número EC: 111-693-5

Storage

Room temperature

Shipped In

Normal

Especificaciones

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

Sonrisas canónicas

C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O)O

IUPAC Name

[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

InChIKey

RKDOFSJTBIDAHX-OFSOMGBPSA-N

INCHI

1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1

Peso molecular

341.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkaloids and derivatives
• Alternative Parents: Pyrrolizines Fatty acid esters Beta hydroxy acids and derivatives N-alkylpyrrolidines Dicarboxylic acids and derivatives Tertiary alcohols Pyrrolines Trialkylamines Secondary alcohols 1,2-diols Amino acids and derivatives Carboxylic acid esters Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alkaloid or derivatives - Pyrrolizine - Beta-hydroxy acid - Fatty acid ester - N-alkylpyrrolidine - Hydroxy acid - Fatty acyl - Dicarboxylic acid or derivatives - Pyrroline - Pyrrolidine - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - 1,2-diol - Amino acid or derivatives - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
• External Descriptors: Pyrrolizidine 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: 341.400 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 341.184 Da
• Monoisotopic Mass: 341.184 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 531.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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