Ethyl vincaminate , CAS No.40163-56-2

CAS: 40163-56-2 Cat. No.: E1006561 Numéro CE: 642-102-3 PubChem CID: 218071

Storage

Room temperature

Spécifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

Sourires canoniques

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

IUPAC Name

ethyl (15S,17S,19S)-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

XRMLLVHAALNSGZ-HJNYFJLDSA-N

INCHI

1S/C22H28N2O3/c1-3-21-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(18(16)19(21)23)22(26,14-21)20(25)27-4-2/h5-6,8-9,19,26H,3-4,7,10-14H2,1-2H3/t19-,21+,22+/m1/s1

Isomères SMILES

CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OCC)O

CAS alternatif

40163-56-2

PubChem CID

218071

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: 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 Heteroaromatic compounds Carboxylic acid esters Trialkylamines Monocarboxylic acids and derivatives Azacyclic compounds Alkanolamines Carbonyl compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• 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 - Benzenoid - Piperidine - Pyrrole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Alkanolamine - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 368.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 368.21 Da
• Monoisotopic Mass: 368.21 Da
• Topological Polar Surface Area: 54.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 612.000
• 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