9-fluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione 17-propionate
fo-6c188c85c3e4d658
Identity
- Type
- Neutral molecule
- CAS
- 5534-13-4
- EC
- 226-887-6
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
5- (11β,16β)-9-Fluoro-11,21-dihydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione
- Betamethasone 17-propionate
- Betamethasone 17α-propionate
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11,21-dihydroxy-16-methyl-17-(1-oxopropoxy)-, (11β,16β)-
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,17,21-trihydroxy-16β-methyl-, 17-propionate
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | ITYMTTQVNYAJAA-XGQKBEPLSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C25H33FO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C |
| IUPAC name chemrof:IUPAC_name | (11β,16β)-9-Fluoro-11,21-dihydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione |
| Molecular formula chemrof:molecular_formula | C25H33FO6 |
| Molecular mass chemrof:molecular_mass | 448.531 |
| Monoisotopic mass chemrof:monoisotopic_mass | 448.226117 |
| SMILES string chemrof:smiles_string | CCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C |
Known URLs
8Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=5534-13-4 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.024.443 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID501310398 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2115119 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4Q20XC60T4 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J210.579I | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/93007 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q27260351 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| b5265649-0cf3-42ff-972b-ec2dcc68655b | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 8ab4468c-5106-4dc4-ae1d-136654d9da1e | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 1e2fd4f1-9a88-4eb0-8919-803152237474 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| cb2bd8f4-2a86-403c-8232-213a360dcec8 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 51e975f5-ce44-4e51-940b-44f54156f8e3 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 98ff8ab3-eaf3-4193-8c11-0ed216183f54 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| a7caa3fd-382b-4a5e-be27-f01f2c0362ac | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| c2e84512-c019-40d6-bc3f-8426f440c22c | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 02a13e7a-82d9-4906-896a-5ef7ec1e790a | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| fcbc4b71-a9f4-4db0-a297-71bee14e971e | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 7b620723-f7af-4c23-b3a2-e07c00dc36e1 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| b613a5c9-ce0d-4d7c-8dcf-dd06ed02a381 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| b093aa15-879d-4393-9c51-ee0da6aaa40a | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
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