Epivincamine - ≥95% , CAS No.6835-99-0

CAS: 6835-99-0 Cat. No.: E1038598 EC番号: 229-915-5 PubChem CID: 5668

グレード＆純度 ≥95%

Storage

Room temperature

仕様

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

カノニカル・スマイル

CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)(C(=O)OC)O

IUPAC Name

methyl 15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate

InChIKey

RXPRRQLKFXBCSJ-UHFFFAOYSA-N

INCHI

1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3

異性体SMILES

CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)(C(=O)OC)O

代替CAS番号

6835-99-0,18374-18-0,1617-90-9

PubChem CID

5668

NSC番号

91998

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 分類 Eburnan-type alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 分類: Eburnan-type alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Eburnan-type alkaloids
• Alternative Parents: Indolonaphthyridine alkaloids Beta carbolines 3-alkylindoles Alpha amino acids and derivatives Naphthyridines Aralkylamines Piperidines Benzenoids Pyrroles Methyl esters Heteroaromatic compounds Trialkylamines Alkanolamines Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Eburna alkaloid - Indolo[3,2-1de][1,5]naphthyridine - Beta-carboline - Pyridoindole - Diazanaphthalene - Alpha-amino acid or derivatives - Naphthyridine - 3-alkylindole - Indole - Indole or derivatives - Aralkylamine - Piperidine - Benzenoid - Heteroaromatic compound - Methyl ester - Pyrrole - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Alkanolamine - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as eburnan-type alkaloids. These are alkaloids with a structure based on the eburnan skeleton, that arises from rearrangement of the aspidospermidine ring system, involving migration of C-21 from C-7 to C-2, fission of the 2,16-bond, and attachment of C-16 to N-1.
• 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: 354.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 354.194 Da
• Monoisotopic Mass: 354.194 Da
• Topological Polar Surface Area: 54.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 598.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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