5β-Dihydrocortisone acetate 21-acetate - ≥95% , CAS No.1499-59-8

CAS: 1499-59-8 Cat. No.: D339168 Molecular Weight: 404.5

GRADE & PURITY ≥95%

Synonyms

HY-148378 | Pregnane-3,11,20-trione, 21-(acetyloxy)-17-hydroxy-, (5.beta.)- | 17-alpha,21-Dihydroxy-5-beta-pregnane-3,11,20-trione 21-acetate | V3B5QZ569N | A-Dihydrocortisone Acetate 21-Acetate | UNII-V3B5QZ569N | Q27291487 | NSC22843 | NSC-22843 | L-491

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

HY-148378 | Pregnane-3, 11, 20-trione, 21-(acetyloxy)-17-hydroxy-, (5.beta.)- | 17-alpha, 21-Dihydroxy-5-beta-pregnane-3, 11, 20-trione 21-acetate | V3B5QZ569N | A-Dihydrocortisone Acetate 21-Acetate | UNII-V3B5QZ569N | Q27291487 | NSC22843 | NSC-22843 | L-491

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504757973
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757973
• Canonical Smiles: CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4C3(CCC(=O)C4)C)C)O
• IUPAC Name: [2-[(5R,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• InChIKey: AZCNJEFLSOQGST-LPEMZKRWSA-N
• INCHI: 1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h14,16-17,20,28H,4-12H2,1-3H3/t14-,16+,17+,20-,21+,22+,23+/m1/s1
• Isomeric SMILES: CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C)O
• Molecular Weight: 404.5
• Reaxy-Rn: 2633948
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2633948&ln=

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 3-oxo-5-beta-steroids 17-hydroxysteroids 11-oxosteroids Alpha-acyloxy ketones Tertiary alcohols Alpha-hydroxy ketones Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-oxosteroid - 3-oxo-5-beta-steroid - 17-hydroxysteroid - Oxosteroid - 11-oxosteroid - Hydroxysteroid - Alpha-acyloxy ketone - Alpha-hydroxy ketone - Cyclic alcohol - Tertiary alcohol - Carboxylic acid ester - Cyclic ketone - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Aliphatic 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

• Solubility: Chloroform (Slightly), Methanol (Slightly)
• Melt Point(°C): 202-206°C
• Molecular Weight: 404.500 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 404.22 Da
• Monoisotopic Mass: 404.22 Da
• Topological Polar Surface Area: 97.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 773.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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