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21-Hydroxypregna-1,4,9(11),16-tetraene-3,20-dione 21-acetate - 98%, high purity , CAS No.37413-91-5
Basic Description
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 Temp
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.
Taxonomic Classification
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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
488196938
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488196938
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
INCHI
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
InChIKey
UFEOMHFPJREVTP-PTRHGPIFSA-N
Smiles
CC(=O)OCC(=O)C1=CCC2C1(CC=C3C2CCC4=CC(=O)C=CC43C)C
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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