Enisoprost , CAS No.81026-63-3

CAS: 81026-63-3 Cat. No.: E1016270 분자식: C₂₂H₃₆O₅ 분자량: 380.52 PubChem CID: 5311219

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: CCCCC(C)(CC=CC1C(CC(=O)C1CCC=CCCC(=O)OC)O)O
• IUPAC Name: methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate
• InChIKey: CIBHDGPIOICRGX-ZQCHCGQNSA-N
• INCHI: 1S/C22H36O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h6-7,10,12,17-18,20,24,26H,4-5,8-9,11,13-16H2,1-3H3/b7-6-,12-10+/t17-,18-,20-,22?/m1/s1
• 이성체 SMILES: CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC/C=C\CCC(=O)OC)O)O
• PubChem CID: 5311219
• 분자량: 380.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid methyl esters
• Alternative Parents: Cyclopentanols Tertiary alcohols Methyl esters Cyclic ketones Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Fatty acid methyl ester - Cyclopentanol - Cyclic alcohol - Tertiary alcohol - Methyl ester - Carboxylic acid ester - Ketone - Secondary alcohol - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Alcohol - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
• 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

화학 및 물리적 특성

• 분자량: 380.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 13
• Exact Mass: 380.256 Da
• Monoisotopic Mass: 380.256 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 525.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 81026-63-3, the molecular formula is C22H36O5, and the molecular weight is 380.52 g/mol. InChIKey CIBHDGPIOICRGX-ZQCHCGQNSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.