Clocortolone Caproate - ≥95% , CAS No.4891-71-8

CAS: 4891-71-8 Cat. No.: C1289846 Fórmula: C₂₈H₃₈ClFO₅ Peso molecular: 509.05 Número CE: 225-513-9 PubChem CID: 107603

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CCCCCC(=O)OCC(=O)C1C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)Cl)O)C)C
• IUPAC Name: [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
• InChIKey: MMTRTBFDFNRBQO-ANHDKODLSA-N
• INCHI: 1S/C28H38ClFO5/c1-5-6-7-8-24(34)35-15-22(32)25-16(2)11-18-19-13-21(30)20-12-17(31)9-10-27(20,4)28(19,29)23(33)14-26(18,25)3/h9-10,12,16,18-19,21,23,25,33H,5-8,11,13-15H2,1-4H3/t16-,18+,19+,21+,23+,25-,26+,27+,28+/m1/s1
• SMILES isoméricas: CCCCCC(=O)OCC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)Cl)O)C)C
• PubChem CID: 107603
• Peso molecular: 509.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Pregnane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: 20-oxosteroids Halogenated steroids 3-oxo delta-1,4-steroids 11-beta-hydroxysteroids Delta-1,4-steroids Alpha-acyloxy ketones Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Chlorohydrins Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Alkyl chlorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Oxosteroid - Hydroxysteroid - Halo-steroid - 6-halo-steroid - 9-halo-steroid - 3-oxosteroid - 3-oxo-delta-1,4-steroid - Delta-1,4-steroid - Alpha-acyloxy ketone - Cyclic alcohol - Cyclic ketone - Secondary alcohol - Ketone - Halohydrin - Chlorohydrin - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Alkyl chloride - Alcohol - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• 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

Propriedades químicas e físicas

• Peso molecular: 509.000 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 508.239 Da
• Monoisotopic Mass: 508.239 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 961.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1