Eptaloprost , CAS No.90693-76-8

CAS: 90693-76-8 Cat. No.: E1273798 Formula: C₂₄H₃₄O₅ Molecular Weight: 402.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCC#CC[C@H](C)[C@@H](C#C[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/COCCCC(=O)O)/C2)O)O
• IUPAC Name: 4-[(2E)-2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]butanoic acid
• InChIKey: MAUUNYHAXGTMMQ-AMXXQSRZSA-N
• INCHI: 1S/C24H34O5/c1-3-4-5-7-17(2)22(25)10-9-20-21-15-18(14-19(21)16-23(20)26)11-13-29-12-6-8-24(27)28/h11,17,19-23,25-26H,3,6-8,12-16H2,1-2H3,(H,27,28)/b18-11+/t17-,19-,20+,21-,22+,23+/m0/s1
• Molecular Weight: 402.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Fatty alcohols Hydroxy fatty acids Branched fatty acids Secondary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bicyclic monoterpenoid - Fatty alcohol - Branched fatty acid - Hydroxy fatty acid - Fatty acyl - Cyclic alcohol - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Alcohol - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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: 402.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 402.241 Da
• Monoisotopic Mass: 402.241 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 713.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1