19-epi-Ajmalicine , CAS No.25532-45-0

CAS: 25532-45-0 Cat. No.: E1043419 PubChem CID: 179460

Storage

Room temperature

사양

보관 조건

Room temperature

이름과 식별자

정식 스마일

CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45

IUPAC Name

methyl (1S,15R,16R,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

InChIKey

GRTOGORTSDXSFK-XIEZEKGWSA-N

INCHI

1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15+,16-,19+/m1/s1

이성체 SMILES

C[C@@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45

대체 CAS

25532-45-0

PubChem CID

179460

MeSH 용어

19-epiajmalicine;ajmalicine;ajmalicine hydrochloride;ajmalicine, (19alpha,20alpha)-isomer;ajmalicine, (19beta)-isomer;ajmalicine, (19beta,20alpha)-isomer;ajmalicine, (3-beta,19beta)-isomer;ajmalicine, (3beta,19alpha)-isomer;ajmalicine, (3beta,19alpha,20al

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: Yohimbine alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Yohimbine alkaloids
• Alternative Parents: Corynanthean-type alkaloids Beta carbolines 3-alkylindoles Aralkylamines Piperidines Benzenoids Vinylogous esters Pyrroles Methyl esters Heteroaromatic compounds Enoate esters Trialkylamines Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Ajmalicine-skeleton - 18-oxayohimban - Corynanthean skeleton - Yohimbine alkaloid - Beta-carboline - Pyridoindole - 3-alkylindole - Indole - Indole or derivatives - Aralkylamine - Benzenoid - Piperidine - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 352.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 352.179 Da
• Monoisotopic Mass: 352.179 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 606.000
• 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

자주 묻는 질문

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 25532-45-0. InChIKey GRTOGORTSDXSFK-XIEZEKGWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.