for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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.
An intermediate in the synthesis of Fluticasone Propionate.
| Canonical Smiles | CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCCl |
|---|---|
| IUPAC Name | [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(chloromethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate |
| InChIKey | MVLBCBPGBUAVJQ-CENSZEJFSA-N |
| INCHI | 1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1 |
| Isomeric SMILES | CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCCl |
| Molecular Weight | 517.03 |
| Reaxy-Rn | 22488292 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22488292&ln= |
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 | Steroid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Steroid esters |
| Alternative Parents | Androgens and derivatives 11-beta-hydroxysteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Thioesters Secondary alcohols Carbothioic S-esters Carboxylic acid esters Cyclic alcohols and derivatives Cyclic ketones Fluorohydrins Sulfenyl compounds Monocarboxylic acids and derivatives Alkyl chlorides Organofluorides Alkyl fluorides Organochlorides Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Steroid ester - Androgen-skeleton - Androstane-skeleton - 3-oxosteroid - Hydroxysteroid - Halo-steroid - 6-halo-steroid - 9-halo-steroid - Oxosteroid - 3-oxo-delta-1,4-steroid - 11-beta-hydroxysteroid - 11-hydroxysteroid - Delta-1,4-steroid - Cyclic alcohol - Ketone - Secondary alcohol - Fluorohydrin - Carboxylic acid ester - Thiocarboxylic acid ester - Halohydrin - Cyclic ketone - Carbothioic s-ester - Sulfenyl compound - Carboxylic acid derivative - Thiocarboxylic acid or derivatives - Monocarboxylic acid or derivatives - Organooxygen compound - Organosulfur compound - Alcohol - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Alkyl chloride - Organofluoride - Organochloride - Organohalogen compound - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group. |
| External Descriptors | Not available |
| Solubility | Soluble in Chloroform, Dichloromethane, DMF, Ethanol, Ethyl Acetate and Methanol |
|---|---|
| Molecular Weight | 517.000 g/mol |
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Exact Mass | 516.155 Da |
| Monoisotopic Mass | 516.155 Da |
| Topological Polar Surface Area | 106.000 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 986.000 |
| 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 |
