21-Hydroxypregna-1,4,9(11),16-tetraene-3,20-dione 21-acetate - ≥98% , CAS No.37413-91-5

CAS: 37413-91-5 Cat. No.: A303590 Molecular Weight: 366.45 EC Number: 253-497-3

GRADE & PURITY ≥98%

Synonyms

AKOS016003151 | D92995 | 3,20-dioxopregna-1,4,9(11),16-tetraen-21-yl acetate | AMY28659 | Pregna-1,4,9(11),16-tetraene-3,20-dione,21-(acetyloxy)- | A874119 | SCHEMBL8752386 | 21-Acetoxypregna-1,4,9(11),16-tetraene-3,20-dione | PD157634 | DTXSID60190855 |

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS016003151 | D92995 | 3, 20-dioxopregna-1, 4, 9(11), 16-tetraen-21-yl acetate | AMY28659 | Pregna-1, 4, 9(11), 16-tetraene-3, 20-dione, 21-(acetyloxy)- | A874119 | SCHEMBL8752386 | 21-Acetoxypregna-1, 4, 9(11), 16-tetraene-3, 20-dione | PD157634 | DTXSID60190855 |

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

21-Acetoxypregna-1, 4, 9(11), 16-tetraene-3, 20-dione is an intermediate of delta 9, 11 steroids synthesis, for example, Vamorolone (HY-109017). The delta 9, 11 steroids are modifications of glucocorticoids and has anti-inflammatory properties. The delta 9, 11 s

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

AGONIST

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196938
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196938
• Canonical Smiles: CC(=O)OCC(=O)C1=CCC2C1(CC=C3C2CCC4=CC(=O)C=CC43C)C
• IUPAC Name: [2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• InChIKey: UFEOMHFPJREVTP-PTRHGPIFSA-N
• INCHI: 1S/C23H26O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h7-10,12,17-18H,4-6,11,13H2,1-3H3/t17-,18-,22-,23-/m0/s1
• Isomeric SMILES: CC(=O)OCC(=O)C1=CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)C=C[C@@]43C)C
• Molecular Weight: 366.45
• Reaxy-Rn: 2019003
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2019003&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 delta-1,4-steroids Delta-1,4-steroids Alpha-acyloxy ketones Cyclic ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-oxo-delta-1,4-steroid - 3-oxosteroid - Oxosteroid - Delta-1,4-steroid - Alpha-acyloxy ketone - Carboxylic acid ester - Cyclic ketone - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic oxide - 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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°C): 233.1°C
• Boil Point(°C): 534.6°C
• Molecular Weight: 366.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 366.183 Da
• Monoisotopic Mass: 366.183 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 856.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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