Dihydroegotamine , CAS No.3066

CAS: 3066 Cat. No.: D1345406 Formula: C₃₃H₃₇N₅O₅ Molecular Weight: 583.7

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Canonical Smiles

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

N-(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-UHFFFAOYSA-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)

Molecular Weight

583.7

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 Piperidinecarboxamides Aralkylamines N-alkylpiperazines Benzene and substituted derivatives 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 - 3-piperidinecarboxamide - Piperidinecarboxamide - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Oxazolidinone - Piperazine - Piperidine - Benzenoid - Pyrrole - Pyrrolidine - Tertiary carboxylic acid amide - Oxazolidine - Heteroaromatic compound - Tertiary aliphatic amine - Carboxamide group - Amino acid or derivatives - Orthocarboxylic acid derivative - Tertiary amine - Lactam - Oxacycle - Azacycle - Alkanolamine - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid derivative - Organic 1,3-dipolar compound - Amine - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen 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: 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

Chemical and Physical Properties

• Molecular Weight: 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: 0
• Undefined Atom Stereocenter Count: 7
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1