Fumitremorgin B , CAS No.12626-17-4

CAS: 12626-17-4 Cat. No.: F1353889 PubChem CID: 105113

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CC(=CCN1C2=C(C=CC(=C2)OC)C3=C1C(N4C(=O)C5CCCN5C(=O)C4(C3O)O)C=C(C)C)C
• IUPAC Name: (1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
• InChIKey: WEIYXEFMCIRZHC-MWGWWEMPSA-N
• INCHI: 1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1
• Isómeros SMILES: CC(=CCN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4([C@H]3O)O)C=C(C)C)C
• CAS alternativo: 12626-17-4
• PubChem CID: 105113
• Términos de entrada MeSH: fumitremorgin B

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Pyridoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Pyridoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta carbolines
• Alternative Parents: 3-alkylindoles N-alkylindoles Alpha amino acids and derivatives 2,5-dioxopiperazines Anisoles N-alkylpiperazines Alkyl aryl ethers Substituted pyrroles Tertiary carboxylic acid amides Pyrrolidines Heteroaromatic compounds Secondary alcohols Lactams Alkanolamines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-carboline - Alpha-amino acid or derivatives - N-alkylindole - 3-alkylindole - Indole - Anisole - Dioxopiperazine - 2,5-dioxopiperazine - Alkyl aryl ether - N-alkylpiperazine - 1,4-diazinane - Piperazine - Substituted pyrrole - Benzenoid - Pyrrolidine - Pyrrole - Tertiary carboxylic acid amide - Heteroaromatic compound - Secondary alcohol - Lactam - Carboxamide group - Alkanolamine - Azacycle - Ether - Carboxylic acid derivative - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
• External Descriptors: organic heteropentacyclic compound - indole alkaloid

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

Propiedades químicas y físicas

• Peso molecular: 479.600 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 479.242 Da
• Monoisotopic Mass: 479.242 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 941.000
• 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