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Basic Description
| Synonyms | HY-136642 | UUOUOERPONYGOS-CLCRDYEYSA-N | UNII-CT1IX58L9S | 6-alpha,9-alpha-Difluoro-11-beta,16-alpha,17-alpha,21-tetrahydroxypregna-1,4-diene-3,20-dione | CHEBI:5108 | EINECS 212-362-9 | Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11,16,17,21-tetrahydroxy- |
|---|---|
| Storage Temp | Store at 2-8°C |
| Shipped In |
Wet ice This product requires cold chain shipping. Ground and other economy services are not available. |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Lipids and lipid-like molecules
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Class
Steroids and steroid derivatives
- Subclass Hydroxysteroids
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Class
Steroids and steroid derivatives
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Superclass
Lipids and lipid-like molecules
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Steroids and steroid derivatives |
| Subclass | Hydroxysteroids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 21-hydroxysteroids |
| Alternative Parents | Gluco/mineralocorticoids, progestogins and derivatives 20-oxosteroids 11-beta-hydroxysteroids 16-alpha-hydroxysteroids 17-hydroxysteroids Halogenated steroids 3-oxo delta-1,4-steroids Delta-1,4-steroids Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Fluorohydrins Cyclic ketones Cyclic alcohols and derivatives Polyols Alkyl fluorides Hydrocarbon derivatives Organic oxides Organofluorides Primary alcohols |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Progestogin-skeleton - 21-hydroxysteroid - Pregnane-skeleton - 20-oxosteroid - 3-oxo-delta-1,4-steroid - 3-oxosteroid - 9-halo-steroid - 17-hydroxysteroid - 16-hydroxysteroid - 11-hydroxysteroid - 16-alpha-hydroxysteroid - 11-beta-hydroxysteroid - 6-halo-steroid - Halo-steroid - Oxosteroid - Delta-1,4-steroid - Alpha-hydroxy ketone - Cyclic alcohol - Tertiary alcohol - Fluorohydrin - Cyclic ketone - Secondary alcohol - Halohydrin - Ketone - Polyol - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organofluoride - Carbonyl group - Organooxygen compound - Alkyl halide - Organohalogen compound - Alcohol - Primary alcohol - Alkyl fluoride - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. |
| External Descriptors | Pregnane and derivatives [Fig] |
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Associated Targets(Human)
Homo sapiens (32628 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| IUPAC Name | (6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one |
|---|---|
| INCHI | InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15+,16-,18-,19-,20-,21-/m0/s1 |
| InChIKey | UUOUOERPONYGOS-CLCRDYEYSA-N |
| Smiles | CC12CC(C3(C(C1CC(C2(C(=O)CO)O)O)CC(C4=CC(=O)C=CC43C)F)F)O |
| Isomeric SMILES | C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O |
| RTECS | TU3830800 |
| Molecular Weight | 412.42 |
| Reaxy-Rn | 38321277 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38321277&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Solubility | Soluble in DMSO, and methanol. |
|---|---|
| Refractive Index | n20D1.60 (Predicted) |
| Boil Point(°C) | ~589.0° C at 760 mmHg (Predicted) |
| Melt Point(°C) | 247-249° C (dec.) |
| Molecular Weight | 412.400 g/mol |
| XLogP3 | 1.100 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 2 |
| Exact Mass | 412.17 Da |
| Monoisotopic Mass | 412.17 Da |
| Topological Polar Surface Area | 115.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 841.000 |
| 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 |
Solution Calculators
Reviews
Customer Reviews
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