Amberlite CG 400 , CAS No.549-84-8

CAS: 549-84-8 Cat. No.: A1072683 EC Number: 208-977-7 PubChem CID: 3058605

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O
• IUPAC Name: methyl (1S,15R,18R,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
• InChIKey: BLGXFZZNTVWLAY-MQPLHJKPSA-N
• INCHI: 1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18+,19+/m0/s1
• Isomeric SMILES: COC(=O)[C@H]1[C@@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
• Alternate CAS: 549-84-8
• PubChem CID: 3058605

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Yohimbine alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Yohimbine alkaloids
• Alternative Parents: Corynanthean-type alkaloids Beta carbolines 3-alkylindoles Aralkylamines Beta hydroxy acids and derivatives Benzenoids Piperidines Pyrroles Heteroaromatic compounds Methyl esters Cyclic alcohols and derivatives Trialkylamines Amino acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Yohimbine - Corynanthean skeleton - Yohimbine alkaloid - Beta-carboline - Pyridoindole - 3-alkylindole - Indole - Indole or derivatives - Aralkylamine - Beta-hydroxy acid - Hydroxy acid - Benzenoid - Piperidine - Heteroaromatic compound - Methyl ester - Cyclic alcohol - Pyrrole - Amino acid or derivatives - Tertiary aliphatic amine - Carboxylic acid ester - Tertiary amine - Secondary alcohol - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Amine - Carbonyl group - Organic oxygen compound - Alcohol - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as yohimbine alkaloids. These are alkaloids containing the pentacyclic yohimban skeleton. The Yohimbinoid alkaloids contain a carbocyclic ring E arising through C-17 to C-18 bond formation in a corynantheine precursor.
• 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: 354.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 354.194 Da
• Monoisotopic Mass: 354.194 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 555.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1