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152-97-6 molecular structure
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(1S,2R,8S,10S,11S,13R,14S,15S,17S)-8-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

ChemBase ID: 169061
Molecular Formular: C22H29FO4
Molecular Mass: 376.4616632
Monoisotopic Mass: 376.20498763
SMILES and InChIs

SMILES:
C1=C[C@]2(C(=CC1=O)[C@H](C[C@@H]1[C@@H]2[C@H](C[C@]2([C@H]1C[C@H]([C@@H]2C(=O)CO)C)C)O)F)C
Canonical SMILES:
OCC(=O)[C@H]1[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F
InChI:
InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1
InChIKey:
GAKMQHDJQHZUTJ-ULHLPKEOSA-N

Cite this record

CBID:169061 http://www.chembase.cn/molecule-169061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,8S,10S,11S,13R,14S,15S,17S)-8-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one
IUPAC Traditional name
fluocortolone
Synonyms
(6α,11β,16α)-6-Fluoro-11,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione
16α-Methyl-6α-fluoro-Δ1,4-pregnadien-11β,21-diol-3,20-dione
6α-Fluoro-16α-methyl-Δ1-corticosterone
Flucortolone
Fluocortolon
SH 742
Fluocortolone
CAS Number
152-97-6
PubChem SID
162263193
PubChem CID
9053

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F500500 external link Add to cart
PubChem 9053 external link
Data Source Data ID Price
TRC
F500500 external link Add to cart Please log in.
Data Source Data ID
PubChem 9053 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.842936  H Acceptors
H Donor LogD (pH = 5.5) 1.9677155 
LogD (pH = 7.4) 1.9677147  Log P 1.9677149 
Molar Refractivity 101.4653 cm3 Polarizability 38.960613 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dioxane expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
113-116°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F500500 external link
Fluocortolone is a glucocorticoid used in the treatment of several conditions, including hemorrhoids. Fluocortolone is similar to Fluocortin, but with one less keto group.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Breuer, et al.: Arzneim.-Forsch., 15, 50 (1965)
  • • Domenico, et al.: Arzneim.-Forsch., 15, 46 (1965)
  • • Gerhards, et al.: Acta Endocrinol., 68, 98 (1965)
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PATENTS

PATENTS

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INTERNET

INTERNET

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