Dihydroergotamine , CAS No.511-12-6

CAS: 511-12-6 Cat. No.: D1074119 Número EC: 208-123-3 PubChem CID: 10531

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C
• IUPAC Name: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-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: LUZRJRNZXALNLM-JGRZULCMSA-N
• INCHI: 1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1
• Isómeros SMILES: C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C
• CAS alternativo: 511-12-6,6190-39-2,11032-41-0,6190-39-2 (mesylate)
• PubChem CID: 10531
• Términos de entrada MeSH: Agit;Angionorm;Clavigrenin;D Tamin retard L.U.T.;D-Tamin retard L.U.T.;D.H.E. 45;DET MS;DHE 45;DHE Puren;DHE ratiopharm;DHE-45;DHE-Puren;DHE-ratiopharm;DHE45;Dihydergot;Dihydroergotamin AL;Dihydroergotamine;Dihydroergotamine Mesylate;Dihydroergotamine Met

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Ergoline and derivatives
      • Subclass Lysergic acids and derivatives
        • Level5 Ergopeptines
          • Level6 Ergotamines, dihydroergotamines, and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Ergoline and derivatives
• Subclass: Lysergic acids and derivatives
• Intermediate Tree Nodes: Ergopeptines
• Direct Parent: Ergotamines, dihydroergotamines, and derivatives
• 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 Benzene and substituted derivatives 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: Dihydroergotamine - Ergotamine - 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 - Piperidinecarboxamide - 3-piperidinecarboxamide - Aralkylamine - N-alkylpiperazine - Benzenoid - Monocyclic benzene moiety - 1,4-diazinane - Oxazolidinone - Piperazine - Piperidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Oxazolidine - Pyrrolidine - Pyrrole - Amino acid or derivatives - Lactam - Tertiary aliphatic amine - Secondary carboxylic acid amide - Orthocarboxylic acid derivative - Carboxamide group - Tertiary amine - Oxacycle - Organoheterocyclic compound - Azacycle - Alkanolamine - Carboxylic acid derivative - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Amine - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as ergotamines, dihydroergotamines, and derivatives. These are organic compounds containing an ergotamine moiety, which is structurally characterized by a benzyl substituent attached to the piperazine ring of the ergopeptine backbone.
• 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

Propiedades químicas y físicas

• Peso molecular: 583.700 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 583.279 Da
• Monoisotopic Mass: 583.279 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1160.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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