Ergosine - ≥95% , CAS No.561-94-4

CAS: 561-94-4 Cat. No.: E1043346 Molecular Weight: 547.65 EC Number: 209-226-6 PubChem CID: 105137

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
• IUPAC Name: (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• InChIKey: NESVMZOPWPCFAU-ZPRCMDFASA-N
• INCHI: 1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1
• Isomeric SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
• PubChem CID: 105137
• Molecular Weight: 547.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Ergoline and derivatives
      • Subclass Lysergic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Ergoline and derivatives
• Subclass: Lysergic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Lysergamides
• Alternative Parents: Indoloquinolines Benzoquinolines Pyrroloquinolines N-acyl-alpha amino acids and derivatives 3-alkylindoles Isoindoles and derivatives Aralkylamines N-alkylpiperazines Benzenoids Oxazolidinones Pyrroles Heteroaromatic compounds Pyrrolidines Tertiary carboxylic acid amides Lactams Trialkylamines Orthocarboxylic acid derivatives Oxacyclic compounds Alkanolamines Propargyl-type 1,3-dipolar organic compounds Carboximidic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Lysergic acid amide - Indoloquinoline - Benzoquinoline - N-acyl-alpha amino acid or derivatives - Pyrroloquinoline - Alpha-amino acid or derivatives - Quinoline - 3-alkylindole - Indole - Indole or derivatives - Isoindole or derivatives - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Oxazolidinone - Piperazine - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Oxazolidine - Pyrrole - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Orthocarboxylic acid derivative - Amino acid or derivatives - Lactam - Carboxamide group - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Oxacycle - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid - Carboximidic acid derivative - Alkanolamine - Carboxylic acid derivative - Amine - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as lysergamides. These are amides of Lysergic acids.
• External Descriptors: ergot 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

Chemical and Physical Properties

• Molecular Weight: 547.600 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 547.279 Da
• Monoisotopic Mass: 547.279 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 1140.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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