Neostenine , CAS No.477953-07-4

CAS: 477953-07-4 Cat. No.: N1247962 PubChem CID: 11536426

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

INHIBITOR

Nombres e identificadores

Sonrisas canónicas

CCC1C2CCCCN3C2C(CC3)C4C1OC(=O)C4C

IUPAC Name

(1S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one

InChIKey

ROIHYOJMCBKEER-FGBMJVKNSA-N

INCHI

1S/C17H27NO2/c1-3-11-12-6-4-5-8-18-9-7-13(15(12)18)14-10(2)17(19)20-16(11)14/h10-16H,3-9H2,1-2H3/t10-,11+,12+,13-,14-,15+,16+/m0/s1

Isómeros SMILES

CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H](CC3)[C@H]4[C@@H]1OC(=O)[C@H]4C

PubChem CID

11536426

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Stemona alkaloids
      • Subclass Stenine-type alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Stemona alkaloids
• Subclass: Stenine-type alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Stenine-type alkaloids
• Alternative Parents: Indoles and derivatives Azepanes N-alkylpyrrolidines Gamma butyrolactones Oxolanes Trialkylamines Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Stenine backbone - Indole or derivatives - Azepane - Gamma butyrolactone - N-alkylpyrrolidine - Oxolane - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Lactone - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as stenine-type alkaloids. These are alkaloids which can be structurally represented by the tetracyclic\nfuro[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-10(2H)-one nucleus.
• 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

Propiedades químicas y físicas

• Peso molecular: 277.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 277.204 Da
• Monoisotopic Mass: 277.204 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 410.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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