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303-40-2 molecular structure
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2-[(1S,2R,8S,10S,11S,13R,14S,15S,17S)-8-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl hexanoate

ChemBase ID: 169064
Molecular Formular: C28H39FO5
Molecular Mass: 474.6046632
Monoisotopic Mass: 474.27815257
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)COC(=O)CCCCC)C)C)O)F)C
Canonical SMILES:
CCCCCC(=O)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/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3/t16-,18+,19+,21+,22+,25-,26-,27+,28+/m1/s1
InChIKey:
WHZRCUIISKRTJL-YTZKRAOUSA-N

Cite this record

CBID:169064 http://www.chembase.cn/molecule-169064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2R,8S,10S,11S,13R,14S,15S,17S)-8-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl hexanoate
IUPAC Traditional name
fluocortolone caproate
Synonyms
(6α,11β,16α)-6-Fluoro-11-hydroxy-16-methyl-21-[(1-oxohexyl)oxy]pregna-1,4-diene-3,20-dione
6α-Fluoro-11β,21-dihydroxy-16α-methylpregna-1,4-diene-3,20-dione 21-Hexanoate
Ficoid
Fluocortolone Caproate
Fluocortolone Hexanoate
Fluorocortolone 21-Caproate
SH 770
Fluocortolone 21-Hexanoate
CAS Number
303-40-2
PubChem SID
162263196
PubChem CID
20054915

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC F500510 external link Add to cart
PubChem 20054915 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 20054915 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.157392  H Acceptors
H Donor LogD (pH = 5.5) 4.4430823 
LogD (pH = 7.4) 4.4430823  Log P 4.4430823 
Molar Refractivity 129.0467 cm3 Polarizability 50.14522 Å3
Polar Surface Area 80.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC

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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