for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 2 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)O)O)C)O.O |
|---|---|
| IUPAC Name | 4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid;hydrate |
| InChIKey | AFLWPAGYTPJSEY-CODXZCKSSA-N |
| INCHI | 1S/C25H34O8.H2O/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);1H2/t16-,17-,18-,22+,23-,24-,25-;/m0./s1 |
| Isomeric SMILES | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)O)O)C)O.O |
| PubChem CID | 219121 |
| Molecular Weight | 480.5 |
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 | Pregnane steroids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Gluco/mineralocorticoids, progestogins and derivatives |
| Alternative Parents | 20-oxosteroids 3-oxo delta-4-steroids 17-hydroxysteroids 11-beta-hydroxysteroids Delta-4-steroids Cyclohexenones Alpha-acyloxy ketones Dicarboxylic acids and derivatives Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Progestogin-skeleton - 20-oxosteroid - 17-hydroxysteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Oxosteroid - Hydroxysteroid - 3-oxosteroid - 3-oxo-delta-4-steroid - Delta-4-steroid - Cyclohexenone - Alpha-acyloxy ketone - Dicarboxylic acid or derivatives - Tertiary alcohol - Cyclic alcohol - Alpha-hydroxy ketone - Cyclic ketone - Secondary alcohol - Ketone - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - 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 |
| Molecular Weight | 480.500 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 7 |
| Exact Mass | 480.236 Da |
| Monoisotopic Mass | 480.236 Da |
| Topological Polar Surface Area | 139.000 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 908.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 7 |
| 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 | 2 |
| 1. Li Shibo, Li Chengpan, Khan Muhammad Imran, Liu Jing, Shi Zhengdi, Gao Dayong, Qiu Bensheng, Ding Weiping. (2023) Microneedle array facilitates hepatic sinusoid construction in a large-scale liver-acinus-chip microsystem. Microsystems & Nanoengineering, 9 (1): (1-14). [PMID:37303831] [10.1038/s41378-023-00544-w] |
| 2. Kun Du, Shibo Li, Chengpan Li, Ping Li, Chunguang Miao, Tianzhi Luo, Bensheng Qiu, Weiping Ding. (2021) Modeling nonalcoholic fatty liver disease on a liver lobule chip with dual blood supply. Acta Biomaterialia, [PMID:34265474] [10.1016/j.actbio.2021.07.013] |
