19,20-(E)-Vallesamine - ≥96% , CAS No.3368-87-4

CAS: 3368-87-4 Cat. No.: E1250890 PubChem CID: 13783712

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

仕様と純度

≥96%

保管条件

Room temperature

純度

≥96%

名前と識別子

• カノニカル・スマイル: CC=C1CN2CCC1C(C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC
• IUPAC Name: methyl (12S,13S,14E)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
• InChIKey: JZKSIYFJGCTTET-WBUQUAQWSA-N
• INCHI: 1S/C20H24N2O3/c1-3-13-10-22-9-8-16(13)20(12-23,19(24)25-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3/b13-3-/t16-,20-/m0/s1
• 異性体SMILES: C/C=C\1/CN2CC[C@@H]1[C@](C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC
• 代替CAS番号: 3368-87-4
• PubChem CID: 13783712

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 分類 Vallesaman alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 分類: Vallesaman alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Vallesaman alkaloids
• Alternative Parents: 3-alkylindoles Aralkylamines Beta hydroxy acids and derivatives Piperidines Benzenoids Pyrroles Methyl esters Heteroaromatic compounds Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Vallesaman-skeleton - 3-alkylindole - Indole - Indole or derivatives - Beta-hydroxy acid - Aralkylamine - Hydroxy acid - Piperidine - Benzenoid - Heteroaromatic compound - Methyl ester - Pyrrole - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic oxygen compound - Alcohol - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Primary alcohol - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as vallesaman alkaloids. These are alkaloids with a structure that is based on the vallesaman skeleton, a tetracyclic compound that contains a piperidine ring fused to an indole.
• 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

化学的性質と物理的性質

• 分子量: 340.400 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 340.179 Da
• Monoisotopic Mass: 340.179 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 563.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3368-87-4. InChIKey JZKSIYFJGCTTET-WBUQUAQWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.