Eldacimibe - ≥98% , CAS No.141993-70-6

CAS: 141993-70-6 Cat. No.: E1331366 Formula: C₃₉H₅₈N₂O₅ Molecular Weight: 634.9

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

Canonical Smiles

CCCCCCN(CC1=CC=C(C=C1)CC(C)(C)C)C(=C2C(=O)OC(OC2=O)(C)C)NC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C

IUPAC Name

5-[(3,5-ditert-butyl-4-hydroxyanilino)-[[4-(2,2-dimethylpropyl)phenyl]methyl-hexylamino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

InChIKey

HGLFNRGXRCKGSW-UHFFFAOYSA-N

INCHI

1S/C39H58N2O5/c1-13-14-15-16-21-41(25-27-19-17-26(18-20-27)24-36(2,3)4)33(31-34(43)45-39(11,12)46-35(31)44)40-28-22-29(37(5,6)7)32(42)30(23-28)38(8,9)10/h17-20,22-23,40,42H,13-16,21,24-25H2,1-12H3

Molecular Weight

634.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Secondary alkylarylamines Phenols Ketals Dicarboxylic acids and derivatives 1,3-dioxanes Vinylogous amides Enoate esters Lactones Ketene acetals Amino acids and derivatives Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Phenol - Ketal - Secondary aliphatic/aromatic amine - Meta-dioxane - Dicarboxylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Ketene acetal or derivatives - Lactone - Acetal - Carboxylic acid derivative - Secondary amine - Oxacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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: 634.900 g/mol
• XLogP3: 11.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 14
• Exact Mass: 634.435 Da
• Monoisotopic Mass: 634.435 Da
• Topological Polar Surface Area: 88.100 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1010.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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