Rioprostil , CAS No.77287-05-9

CAS: 77287-05-9 Cat. No.: R668914 Fórmula: C₂₁H₃₈O₄ Peso molecular: 354.5 PubChem CID: 5311413

Synonyms

RIOPROSTIL | TR-4698 | ORF 15927 | ORF-15927 | RWJ 15927 | RWJ-15927 | 7JL402PVQR | (2R,3R,4R)-4-Hydroxy-2-(7-hydroxyheptyl)-3-((E)-(4RS)-(4-hydroxy-4-methyl-1-octenyl))cyclopentanone | Rioprostilum [Latin] | Rioprostilo [Spanish] | Rioprostilo | Rioprost

Storage

Room temperature

Specifications

Sinónimos

RIOPROSTIL | TR-4698 | ORF 15927 | ORF-15927 | RWJ 15927 | RWJ-15927 | 7JL402PVQR | (2R,3R,4R)-4-Hydroxy-2-(7-hydroxyheptyl)-3-((E)-(4RS)-(4-hydroxy-4-methyl-1-octenyl))cyclopentanone | Rioprostilum [Latin] | Rioprostilo [Spanish] | Rioprostilo | Rioprost

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

ALogP

3.5

Nombres e identificadores

Sonrisas canónicas

CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCCO)O)O

IUPAC Name

(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one

InChIKey

SPOAFZKFCYREMW-FWYLUGOYSA-N

INCHI

1S/C21H38O4/c1-3-4-13-21(2,25)14-10-12-18-17(19(23)16-20(18)24)11-8-6-5-7-9-15-22/h10,12,17-18,20,22,24-25H,3-9,11,13-16H2,1-2H3/b12-10+/t17-,18-,20-,21?/m1/s1

Isómeros SMILES

CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCCO)O)O

PubChem CID

5311413

Peso molecular

354.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty alcohols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohols
• Alternative Parents: Cyclopentanols Tertiary alcohols Cyclic ketones Cyclic alcohols and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Fatty alcohol - Cyclopentanol - Tertiary alcohol - Cyclic alcohol - Cyclic ketone - Secondary alcohol - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 354.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 13
• Exact Mass: 354.277 Da
• Monoisotopic Mass: 354.277 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 407.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1