Vellosimine , CAS No.6874-98-2

CAS: 6874-98-2 Cat. No.: V952192 PubChem CID: 11266327

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)C=O
• IUPAC Name: (1S,12S,13R,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde
• InChIKey: MHASSCPGKAMILD-VICVVEARSA-N
• INCHI: 1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15+,17-,18-/m0/s1
• 이성체 SMILES: C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C=O
• 대체 CAS: 6874-98-2
• PubChem CID: 11266327
• MeSH 용어: (+)-vellosimine;vellosimine

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: Macroline alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macroline alkaloids
• Alternative Parents: Vobasan alkaloids Ajmaline-sarpagine alkaloids Beta carbolines 3-alkylindoles Quinuclidines Aralkylamines Piperidines Benzenoids Pyrroles Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives Aldehydes Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Macroline skeleton - Sarpagine-skeleton - Vobasan skeleton - Beta-carboline - Pyridoindole - 3-alkylindole - Indole - Indole or derivatives - Quinuclidine - Aralkylamine - Benzenoid - Piperidine - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Amine - Aldehyde - Aromatic heteropolycyclic compound
• 설명: 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: organic heteropentacyclic compound - indole alkaloid - aldehyde

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: 292.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 292.158 Da
• Monoisotopic Mass: 292.158 Da
• Topological Polar Surface Area: 36.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 516.000
• 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

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 6874-98-2. InChIKey MHASSCPGKAMILD-VICVVEARSA-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.