Dexamethasone phenylpropionate - ≥95% , CAS No.1879-72-7

CAS: 1879-72-7 Cat. No.: D1234487 EC Number: 217-534-7 PubChem CID: 63038

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)CCC5=CC=CC=C5)O)C)O)F)C
• IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate
• InChIKey: CTKMBLPPDDQOSU-JPYVRCQISA-N
• INCHI: 1S/C31H37FO6/c1-19-15-24-23-11-10-21-16-22(33)13-14-28(21,2)30(23,32)25(34)17-29(24,3)31(19,37)26(35)18-38-27(36)12-9-20-7-5-4-6-8-20/h4-8,13-14,16,19,23-25,34,37H,9-12,15,17-18H2,1-3H3/t19-,23+,24+,25+,28+,29+,30+,31+/m1/s1
• Isomeric SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)CCC5=CC=CC=C5)O)C)O)F)C
• Alternate CAS: 1879-72-7
• PubChem CID: 63038
• MeSH Entry Terms: dexamethasone 21-phenylpropionate

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: 20-oxosteroids 11-beta-hydroxysteroids 17-hydroxysteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Alpha-acyloxy ketones Benzene and substituted derivatives Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Fluorohydrins Cyclic ketones Carboxylic acid esters Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Hydrocarbon derivatives Organofluorides Organic oxides Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-oxo-delta-1,4-steroid - 3-oxosteroid - 17-hydroxysteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - 9-halo-steroid - Oxosteroid - Halo-steroid - Hydroxysteroid - Delta-1,4-steroid - Alpha-acyloxy ketone - Monocyclic benzene moiety - Benzenoid - Alpha-hydroxy ketone - Cyclic alcohol - Tertiary alcohol - Ketone - Halohydrin - Carboxylic acid ester - Secondary alcohol - Cyclic ketone - Fluorohydrin - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organofluoride - Organic oxide - Alcohol - Aromatic homopolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 524.600 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 524.257 Da
• Monoisotopic Mass: 524.257 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 1060.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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