Database / API & reference standards
API & reference standardsDiflucortolone Valerate
Diflucortolone Valerate is listed in the API and reference-standard collection under CAS 59198-70-8. Its represented structure has formula C27H36F2O5 and a calculated molecular weight of 478.58 g/mol.
2D chemical structure
Chemical identity
- Catalog name
- Diflucortolone Valerate
- Common name
- Diflucortolone Valerate
- Chemical name
- [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
- CAS
- 59198-70-8
- SMILES
- CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
- InChI
- InChI=1S/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1
- InChIKey
- HHJIUUAMYGBVSD-YTFFSALGSA-N
- Associated API
- Diflucortolone Valerate | Diflucortolone Valerate; Fluocortolone
Record ID: Ad34872d4af46
Computed properties
C27H36F2O5 Molecular formula
478.576 g/molMolecular weight
478.2531 DaMonoisotopic exact mass
80.67 ŲTopological polar surface area
4.4699 Calculated LogP (Wildman–Crippen)
122.1618 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
1 countHydrogen-bond donors
Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.
Molecular descriptor profile
Structural feature counts
Element composition
Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.
Radar values and percentile reference
| Descriptor | Value | Percentile |
|---|---|---|
| Molecular weight | 478.576 | 82.82 |
| Calculated LogP (Wildman–Crippen) | 4.4699 | 84.28 |
| Topological polar surface area | 80.67 | 58.44 |
| Hydrogen-bond acceptors | 5 | 65.12 |
| Hydrogen-bond donors | 1 | 38.08 |
| Rotatable bonds (strict) | 6 | 69.73 |
Complete molecular descriptors
| Property | Calculated value | Unit / type |
|---|---|---|
| Molecular formula | C27H36F2O5 | dimensionless |
| Molecular weight | 478.576 | g/mol |
| Monoisotopic exact mass | 478.2531 | Da |
| Topological polar surface area | 80.67 | Ų |
| Calculated LogP (Wildman–Crippen) | 4.4699 | dimensionless |
| Molar refractivity (Wildman–Crippen) | 122.1618 | cm³/mol |
| Hydrogen-bond acceptors | 5 | count |
| Hydrogen-bond donors | 1 | count |
| Rotatable bonds (strict) | 6 | count |
| Heavy atoms | 34 | count |
| Heteroatoms | 7 | count |
| Rings | 4 | count |
| Aromatic rings | 0 | count |
| Aliphatic rings | 4 | count |
| Saturated rings | 3 | count |
| Aromatic heterocycles | 0 | count |
| Aliphatic heterocycles | 0 | count |
| Saturated heterocycles | 0 | count |
| Aromatic carbocycles | 0 | count |
| Aliphatic carbocycles | 4 | count |
| Fraction of sp³ carbon atoms | 0.7407 | fraction |
| Formal charge | 0 | e |
| Disconnected components | 1 | count |
| Isotopically specified atoms | 0 | count |
| Potential atom stereocenters | 9 | count |
| Unspecified atom stereocenters | 0 | count |
| Spiro atoms | 0 | count |
| Bridgehead atoms | 0 | count |
| Labute approximate surface area | 199.5486 | Ų |
| Valence electrons | 188 | count |
| Radical electrons | 0 | count |
| Bertz complexity | 943.3049 | index |
| Balaban J | 1.6295 | index |
Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.
Toxicological services and resources for Diflucortolone Valerate
PDE, HBEL and impurity assessment for Diflucortolone Valerate
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Related Altox services and technical resources
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- Qualification of impurities and degradation products
- Read-across
Other catalogue designations with the same represented structure
These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.
Identity sources and calculation method
Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.
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