10-Hydroxyscandine , CAS No.119188-47-5

CAS: 119188-47-5 Cat. No.: H965997 PubChem CID: 12082289

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

カノニカル・スマイル

COC(=O)C12CC3(C=CCN4C3C1(CC4)C5=C(C=CC(=C5)O)NC2=O)C=C

IUPAC Name

methyl (1S,10R,12S,19S)-12-ethenyl-4-hydroxy-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

InChIKey

LGEFXJCPQAMQOD-VRXWPRPYSA-N

INCHI

1S/C21H22N2O4/c1-3-19-7-4-9-23-10-8-20(16(19)23)14-11-13(24)5-6-15(14)22-17(25)21(20,12-19)18(26)27-2/h3-7,11,16,24H,1,8-10,12H2,2H3,(H,22,25)/t16-,19-,20+,21+/m0/s1

異性体SMILES

COC(=O)[C@]12C[C@@]3(C=CCN4[C@@H]3[C@@]1(CC4)C5=C(C=CC(=C5)O)NC2=O)C=C

PubChem CID

12082289

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 分類 Melodinus alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 分類: Melodinus alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Melodinus alkaloids
• Alternative Parents: Hydroquinolones Hydroquinolines 1-hydroxy-2-unsubstituted benzenoids Aralkylamines N-alkylpyrrolidines Methyl esters Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Melodinus skeleton - Tetrahydroquinolone - Quinolone - Tetrahydroquinoline - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Methyl ester - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Lactam - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as melodinus alkaloids. These are alkaloids with a structure that is based on the melodinus skeleton. This backbone is a pentacyclic structure that contains a tetrahydroquinoline and an indolizine joined to each other through a cyclopentane.
• 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

化学的性質と物理的性質

• 分子量: 366.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 366.158 Da
• Monoisotopic Mass: 366.158 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 750.000
• 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