12,13-Dihydroxyfumitremorgin C , CAS No.111427-99-7

CAS: 111427-99-7 Cat. No.: D1225261 분자식: C₂₂H₂₅N₃O₅ 분자량: 411.5

Storage

Room temperature

사양

보관 조건

Room temperature

작업 유형

AGONIST

이름과 식별자

정식 스마일

CC(=C[C@H]1C2=C([C@@H]([C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)C

IUPAC Name

(1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-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

CPHRCQUGNAGVIB-FWJAZRMLSA-N

INCHI

1S/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3/t15-,16-,19-,22+/m0/s1

분자량

411.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Pyridoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta carbolines
• Alternative Parents: 3-alkylindoles Alpha amino acids and derivatives 2,5-dioxopiperazines Anisoles N-alkylpiperazines Alkyl aryl ethers Tertiary carboxylic acid amides Pyrrolidines Pyrroles 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 - 3-alkylindole - Indole - Anisole - Dioxopiperazine - 2,5-dioxopiperazine - Alkyl aryl ether - N-alkylpiperazine - 1,4-diazinane - Benzenoid - Piperazine - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Pyrrole - Carboxamide group - Secondary alcohol - Lactam - Alkanolamine - Ether - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: 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: aromatic ether - organic heteropentacyclic compound - indole alkaloid - diol

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: 411.500 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 411.179 Da
• Monoisotopic Mass: 411.179 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 783.000
• 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 111427-99-7, the molecular formula is C22H25N3O5, and the molecular weight is 411.5 g/mol. InChIKey CPHRCQUGNAGVIB-FWJAZRMLSA-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.