Epicriptine - ≥95% , CAS No.88660-47-3

CAS: 88660-47-3 Cat. No.: E1022787 Summenformel: C₃₂H₄₃N₅O₅ Molekulargewicht: 577.71 PubChem CID: 65667

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CCC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O
• IUPAC Name: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-[(2R)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• InChIKey: SBFXHXZNBNFPHV-PXXBSISHSA-N
• INCHI: 1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/t18-,20-,22-,24-,25+,27+,31-,32+/m1/s1
• Isomere SMILES: CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O
• PubChem CID: 65667
• Molekulargewicht: 577.71

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Klasse: Ergoline and derivatives
• Subclass: Lysergic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Ergopeptines
• Alternative Parents: Hybrid peptides Dipeptides Lysergamides Indoloquinolines Benzoquinolines Quinoline-3-carboxamides Pyrroloquinolines N-acyl-alpha amino acids and derivatives 3-alkylindoles Piperidinecarboxamides Isoindoles and derivatives Aralkylamines N-alkylpiperazines Oxazolidinones Benzenoids Pyrroles Pyrrolidines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Trialkylamines Orthocarboxylic acid derivatives Lactams Azacyclic compounds Oxacyclic compounds Alkanolamines Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Ergopeptine - Hybrid peptide - Alpha-dipeptide - Lysergic acid amide - Indoloquinoline - Benzoquinoline - Quinoline-3-carboxamide - N-acyl-alpha amino acid or derivatives - Pyrroloquinoline - Alpha-amino acid or derivatives - Quinoline - 3-alkylindole - Indole - Indole or derivatives - Isoindole or derivatives - 3-piperidinecarboxamide - Piperidinecarboxamide - N-alkylpiperazine - Aralkylamine - Benzenoid - Piperidine - 1,4-diazinane - Piperazine - Oxazolidinone - Tertiary carboxylic acid amide - Pyrrolidine - Pyrrole - Heteroaromatic compound - Oxazolidine - Tertiary amine - Secondary carboxylic acid amide - Tertiary aliphatic amine - Carboxamide group - Lactam - Amino acid or derivatives - Orthocarboxylic acid derivative - Alkanolamine - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Oxacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as ergopeptines. These are ergoline derivatives that contain a tripeptide structure attached to the basic ergoline ring in the same location as the amide group of the lysergic acid derivatives.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 577.700 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 577.326 Da
• Monoisotopic Mass: 577.326 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1130.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 88660-47-3, the molecular formula is C32H43N5O5, and the molecular weight is 577.71 g/mol. InChIKey SBFXHXZNBNFPHV-PXXBSISHSA-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.