Aricine - ≥95% , CAS No.482-91-7

CAS: 482-91-7 Cat. No.: A1051833 Molecular Weight: 382.500

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=C(C=C5)OC
• IUPAC Name: methyl (1S,15S,16S,20S)-7-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate
• InChIKey: DTDADHMBRZKXSC-GKASHWOUSA-N
• INCHI: 1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/t12-,15-,17-,20-/m0/s1
• Molecular Weight: 382.500

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 Anisoles Alkyl aryl ethers Aralkylamines Piperidines Vinylogous esters Pyrroles Methyl esters Heteroaromatic compounds Enoate esters Trialkylamines Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Ajmalicine-skeleton - 18-oxayohimban - Corynanthean skeleton - Yohimbine alkaloid - Pyridoindole - Beta-carboline - 3-alkylindole - Indole - Indole or derivatives - Anisole - Alkyl aryl ether - Aralkylamine - Piperidine - Benzenoid - Methyl ester - Vinylogous ester - Heteroaromatic compound - Pyrrole - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Oxacycle - Ether - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Amine - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - 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: Indole alkaloids

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: 382.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 382.189 Da
• Monoisotopic Mass: 382.189 Da
• Topological Polar Surface Area: 63.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 652.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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