orlistat open ring (s,s)-isomer - ≥98% , CAS No.130676-66-3

CAS: 130676-66-3 Cat. No.: O997892 Molecular Weight: 513.75 PubChem CID: 14607536

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)O)O)OC(=O)C(CC(C)C)NC=O
• IUPAC Name: (2S,3S,5S)-5-[(2S)-2-formamido-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid
• InChIKey: FKUNIADJSAJLGB-FWEHEUNISA-N
• INCHI: 1S/C29H55NO6/c1-5-7-9-11-12-13-14-15-16-18-24(36-29(35)26(30-22-31)20-23(3)4)21-27(32)25(28(33)34)19-17-10-8-6-2/h22-27,32H,5-21H2,1-4H3,(H,30,31)(H,33,34)/t24-,25-,26-,27-/m0/s1
• Isomeric SMILES: CCCCCCCCCCC[C@@H](C[C@@H]([C@H](CCCCCC)C(=O)O)O)OC(=O)[C@H](CC(C)C)NC=O
• PubChem CID: 14607536
• Molecular Weight: 513.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Long-chain fatty acids
• Alternative Parents: Leucine and derivatives Alpha amino acid esters N-formyl-alpha amino acids Amino fatty acids Beta hydroxy acids and derivatives Branched fatty acids Fatty acid esters Hydroxy fatty acids Dicarboxylic acids and derivatives Secondary carboxylic acid amides Carboxylic acid esters Secondary alcohols Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Leucine or derivatives - Long-chain fatty acid - Alpha-amino acid ester - N-formyl-alpha amino acid or derivatives - N-formyl-alpha-amino acid - Alpha-amino acid or derivatives - Amino fatty acid - Beta-hydroxy acid - Branched fatty acid - Fatty acid ester - Hydroxy fatty acid - Dicarboxylic acid or derivatives - Hydroxy acid - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
• 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: 513.700 g/mol
• XLogP3: 9.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 25
• Exact Mass: 513.403 Da
• Monoisotopic Mass: 513.403 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 568.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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