N-Cyclopropyl Methyl Bimatoprost , CAS No.1138395-10-4

CAS: 1138395-10-4 Cat. No.: N942886 Molecular Weight: 441.6 PubChem CID: 25270601

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: C1CC1CNC(=O)CCCC=CCC2C(CC(C2C=CC(CCC3=CC=CC=C3)O)O)O
• IUPAC Name: (Z)-N-(cyclopropylmethyl)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enamide
• InChIKey: IBUQJJFOXZIFFM-SKHQJWOMSA-N
• INCHI: 1S/C27H39NO4/c29-22(15-14-20-8-4-3-5-9-20)16-17-24-23(25(30)18-26(24)31)10-6-1-2-7-11-27(32)28-19-21-12-13-21/h1,3-6,8-9,16-17,21-26,29-31H,2,7,10-15,18-19H2,(H,28,32)/b6-1-,17-16+/t22-,23+,24+,25-,26+/m0/s1
• Isomeric SMILES: C1CC1CNC(=O)CCC/C=C\C[C@H]2[C@H](C[C@H]([C@@H]2/C=C/[C@H](CCC3=CC=CC=C3)O)O)O
• PubChem CID: 25270601
• Molecular Weight: 441.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Eicosanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Prostaglandins and related compounds
• Alternative Parents: N-acyl amines Cyclopentanols Benzene and substituted derivatives Secondary carboxylic acid amides Cyclic alcohols and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Prostaglandin skeleton - Benzenoid - N-acyl-amine - Fatty amide - Cyclopentanol - Monocyclic benzene moiety - Cyclic alcohol - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.
• 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: 441.600 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 13
• Exact Mass: 441.288 Da
• Monoisotopic Mass: 441.288 Da
• Topological Polar Surface Area: 89.800 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 609.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1