9-deoxy-9-methylene-16,16-dimethyl Prostaglandin E2 - a solution in methyl acetate , CAS No.61263-35-2

CAS: 61263-35-2 Cat. No.: D355420 Molecular Weight: 378.55 PubChem CID: 5283060

GRADE & PURITY a solution in methyl acetate

Synonyms

9-DEOXO-16,16-DIMETHYL-9-METHYLENEPROSTAGLANDIN E(SUB 2) | 9-deoxy-9-methylene-16,16-dimethyl Prostaglandin E2 | 9-deoxy-9-methylene-16,16-dimethyl -Prostaglandin E2 | PROSTA-5,13-DIEN-1-OIC ACID, 11,15-DIHYDROXY-16,16-DIMETHYL-9-METHYLENE-, (5Z,11.ALPHA.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

9-deoxy-9-methylene-16,16-dimethyl Prostaglandin E2 (Meteneprost) is a potent metabolism resistant analog of prostaglandin E2 (PGE2; sc-201225) with an extended half-life under physiological conditions. This compound has shown muscle contractile activity.

Specifications

Synonyms

9-DEOXO-16, 16-DIMETHYL-9-METHYLENEPROSTAGLANDIN E(SUB 2) | 9-deoxy-9-methylene-16, 16-dimethyl Prostaglandin E2 | 9-deoxy-9-methylene-16, 16-dimethyl -Prostaglandin E2 | PROSTA-5, 13-DIEN-1-OIC ACID, 11, 15-DIHYDROXY-16, 16-DIMETHYL-9-METHYLENE-, (5Z, 11.ALPHA.

Specifications & Purity

a solution in methyl acetate

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.

Names and Identifiers

• Canonical Smiles: CCCCC(C)(C)C(C=CC1C(CC(=C)C1CC=CCCCC(=O)O)O)O
• IUPAC Name: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
• InChIKey: WMLGLMGSFIXSGO-KTXJXPLISA-N
• INCHI: 1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-19-18(17(2)16-20(19)24)11-9-7-8-10-12-22(26)27/h7,9,13-14,18-21,24-25H,2,5-6,8,10-12,15-16H2,1,3-4H3,(H,26,27)/b9-7-,14-13+/t18-,19+,20+,21+/m0/s1
• Isomeric SMILES: CCCCC(C)(C)[C@@H](/C=C/[C@H]1[C@@H](CC(=C)[C@@H]1C/C=C\CCCC(=O)O)O)O
• PubChem CID: 5283060
• UN Number: 1231
• Packing Group: II
• Molecular Weight: 378.55

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: Hydroxy fatty acids Branched fatty acids Unsaturated fatty acids Cyclopentanols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Long-chain fatty acid - Branched fatty acid - Hydroxy fatty acid - Cyclopentanol - Unsaturated fatty acid - Cyclic alcohol - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aliphatic homomonocyclic 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: Prostaglandins

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

• Solubility: Soluble in ethanol (100 mg/ml), DMSO (100 mg/ml), and DMF (100 mg/ml).
• Refractive Index: n20D1.52 (Predicted)
• Boil Point(°C): 57° C
• Molecular Weight: 378.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 378.277 Da
• Monoisotopic Mass: 378.277 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 532.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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