Home > Compound List > Compound details
2557-49-5 molecular structure
click picture or here to close

(1R,2S,8S,10S,11S,13S,14R,15S,17S)-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

ChemBase ID: 167388
Molecular Formular: C22H28F2O5
Molecular Mass: 410.4515264
Monoisotopic Mass: 410.19048044
SMILES and InChIs

SMILES:
[C@]12([C@H]([C@H]3[C@](C[C@@H]1O)([C@]([C@H](C3)C)(C(=O)CO)O)C)C[C@@H](C1=CC(=O)C=C[C@]21C)F)F
Canonical SMILES:
OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F
InChI:
InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1
InChIKey:
WXURHACBFYSXBI-XHIJKXOTSA-N

Cite this record

CBID:167388 http://www.chembase.cn/molecule-167388.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,8S,10S,11S,13S,14R,15S,17S)-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one
IUPAC Traditional name
apexicon e
Synonyms
(6α,11β,16β)-6,9-Difluoro-11,17,21-trihydroxy-16-methyl-pregna-1,4-diene-3,20-dione
6α,9-Difluoro-11β,17,21-trihydroxy-16β-methyl-pregna-1,4-diene-3,20-dione
Diflorasone
CAS Number
2557-49-5
PubChem SID
162261521
PubChem CID
71415

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D445495 external link Add to cart
PubChem 71415 external link
Data Source Data ID Price
TRC
D445495 external link Add to cart Please log in.
Data Source Data ID
PubChem 71415 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.418192  H Acceptors
H Donor LogD (pH = 5.5) 1.3418503 
LogD (pH = 7.4) 1.3418462  Log P 1.3418504 
Molar Refractivity 102.3163 cm3 Polarizability 39.40079 Å3
Polar Surface Area 94.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
228-239°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D445495 external link
An anti-inflammatory and anti-itching corticosteroid usually present in topical creams.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Pedemonte, N., et al.: Am. J. Physiol., 298, C866 (2010)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle