Perivine - ≥95% , CAS No.2673-40-7

CAS: 2673-40-7 Cat. No.: P1044021 Molecular Weight: 338.4 PubChem CID: 6473766

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC=C1CNC2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34
• IUPAC Name: methyl (1S,14R,15E,18S)-15-ethylidene-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
• InChIKey: NKTORRNHKYVXSU-XXMLWKDOSA-N
• INCHI: 1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13-,16-,18-/m0/s1
• Isomeric SMILES: C/C=C\1/CN[C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34
• PubChem CID: 6473766
• Molecular Weight: 338.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Vobasan alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Vobasan alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Vobasan alkaloids
• Alternative Parents: 3-alkylindoles Piperidinecarboxylic acids Aryl alkyl ketones Aralkylamines Benzenoids Pyrroles Methyl esters Heteroaromatic compounds Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Vobasan skeleton - 3-alkylindole - Indole - Indole or derivatives - Piperidinecarboxylic acid - Aryl ketone - Aryl alkyl ketone - Aralkylamine - Benzenoid - Piperidine - Heteroaromatic compound - Methyl ester - Pyrrole - Amino acid or derivatives - Carboxylic acid ester - Ketone - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxide - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as vobasan alkaloids. These are alkaloids containing the vobasan skeleton.
• 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

Chemical and Physical Properties

• Molecular Weight: 338.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 338.163 Da
• Monoisotopic Mass: 338.163 Da
• Topological Polar Surface Area: 71.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 587.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1