16-Epivoacarpine - ≥97% , CAS No.114027-38-2

CAS: 114027-38-2 Cat. No.: E955162 Molecular Weight: 368.4 PubChem CID: 13946382

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC=C1CN2C3CC4=C(C2(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45
• IUPAC Name: methyl (1R,12S,13R,14S,15E)-15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
• InChIKey: ZROBSNVANUBAJZ-LWKNIGJSSA-N
• INCHI: 1S/C21H24N2O4/c1-3-12-10-23-17-8-14-13-6-4-5-7-16(13)22-18(14)21(23,26)9-15(12)20(17,11-24)19(25)27-2/h3-7,15,17,22,24,26H,8-11H2,1-2H3/b12-3-/t15-,17-,20+,21+/m0/s1
• Isomeric SMILES: C/C=C\1/CN2[C@H]3CC4=C([C@@]2(C[C@@H]1[C@@]3(CO)C(=O)OC)O)NC5=CC=CC=C45
• PubChem CID: 13946382
• Molecular Weight: 368.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Macroline alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macroline alkaloids
• Alternative Parents: Corynanthean-type alkaloids Vobasan alkaloids Beta carbolines 3-alkylindoles Piperidinecarboxylic acids Quinuclidines Beta hydroxy acids and derivatives Benzenoids Pyrroles Methyl esters Heteroaromatic compounds Alkanolamines Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Macroline skeleton - Corynanthean skeleton - Vobasan skeleton - Beta-carboline - Pyridoindole - 3-alkylindole - Indole - Indole or derivatives - Piperidinecarboxylic acid - Quinuclidine - Beta-hydroxy acid - Hydroxy acid - Piperidine - Benzenoid - Pyrrole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Organoheterocyclic compound - Alkanolamine - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as macroline alkaloids. These are alkaloids with a structure that is based on the tetracyclic macroline skeleton. The macroline skeleton arises by scission of the C-21 to N-4 bond of the akuammilan skeleton, and mostly occurs in bisindole alkaloids.
• 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: 368.400 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 368.174 Da
• Monoisotopic Mass: 368.174 Da
• Topological Polar Surface Area: 85.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 681.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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