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

CAS: 4891-71-8 Cat. No.: C1289846 Summenformel: C₂₈H₃₈ClFO₅ Molekulargewicht: 509.05 EG-Nummer: 225-513-9 PubChem CID: 107603

QUALITÄT & REINHEIT ≥95%

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

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

Isomere SMILES

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

Molekulargewicht

509.05

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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