for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)Cl)Cl)C)F)C |
|---|---|
| IUPAC Name | (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one |
| InChIKey | NJNWEGFJCGYWQT-VSXGLTOVSA-N |
| INCHI | 1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1 |
| Isomeric SMILES | C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)Cl)Cl |
| PubChem CID | 20054914 |
| Molecular Weight | 487.39 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| 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 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Ketals 1,3-dioxolanes Alpha-hydroxy ketones Cyclic ketones Oxacyclic compounds Hydrocarbon derivatives Organic oxides Alkyl fluorides Alkyl chlorides Organochlorides Organofluorides Primary alcohols |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | 21-hydroxysteroid - Progestogin-skeleton - 20-oxosteroid - Pregnane-skeleton - 6-halo-steroid - 11-halo-steroid - Halo-steroid - 9-halo-steroid - 3-oxo-delta-1,4-steroid - Oxosteroid - 3-oxosteroid - Delta-1,4-steroid - Ketal - Alpha-hydroxy ketone - Meta-dioxolane - Ketone - Cyclic ketone - Acetal - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Carbonyl group - Organooxygen compound - Alkyl halide - Alkyl fluoride - Alkyl chloride - Alcohol - Primary alcohol - Hydrocarbon derivative - Organic oxide - Aliphatic heteropolycyclic 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 | Not available |
| Molecular Weight | 487.400 g/mol |
|---|---|
| XLogP3 | 4.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 486.138 Da |
| Monoisotopic Mass | 486.138 Da |
| Topological Polar Surface Area | 72.800 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 964.000 |
| 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 |
