Acutumine , CAS No.17088-50-5

CAS: 17088-50-5 Cat. No.: A1225293 PubChem CID: 10200848

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

• Sorrisi canonici: CN1CCC23C1(CC(C24C(C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC
• IUPAC Name: (1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
• InChIKey: FSXRARBVZZKCGJ-FMAJMWNWSA-N
• INCHI: 1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15+,17+,18+,19+/m0/s1
• Isomeri SMILES: CN1CC[C@@]23[C@@]1(C[C@@H]([C@@]24[C@@H](C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC
• CAS alternativo: 17088-50-5
• PubChem CID: 10200848
• Termini MeSH: acutumine;dauricumine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Acutumine and related alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Acutumine and related alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Acutumine and related alkaloids
• Alternative Parents: Indoles and derivatives Cyclohexenones N-alkylpyrrolidines Vinylogous esters Trialkylamines Secondary alcohols Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Acutumine skeketon - Indole or derivatives - Cyclohexenone - N-alkylpyrrolidine - Pyrrolidine - Vinylogous ester - Ketone - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Azacycle - Organoheterocyclic compound - Alkyl chloride - Alcohol - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Amine - Organic oxide - Alkyl halide - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as acutumine and related alkaloids. These are alkaloids with a structure based on the tricyclic acutumine skeleton, which contains an indoline moiety and two cyclopentene rings.
• External Descriptors: alkaloid

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: 397.800 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 397.129 Da
• Monoisotopic Mass: 397.129 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 793.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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