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50629-82-8 molecular structure
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(1R,2S,8S,10S,11S,13R,14R,15S,17S)-4-chloro-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: 169833
Molecular Formular: C22H27ClF2O5
Molecular Mass: 444.8965864
Monoisotopic Mass: 444.15150808
SMILES and InChIs

SMILES:
C1(=C[C@]2(C(=CC1=O)[C@H](C[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)CO)C)C)O)F)F)C)Cl
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)Cl)F)F
InChI:
InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1
InChIKey:
GGXMRPUKBWXVHE-MIHLVHIWSA-N

Cite this record

CBID:169833 http://www.chembase.cn/molecule-169833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,8S,10S,11S,13R,14R,15S,17S)-4-chloro-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
sicorten
Synonyms
(6α,11β,16α)-2-Chloro-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione
2-Chloroflumethasone
Ba 48401
C 48401Ba
Halomethasone
Sicorten
2-Chloro-6α,9-difluoro-11β,17,21-trihydroxy-16α-methylpregna-1,4-diene-3,20-dione
Halometasone
CAS Number
50629-82-8
PubChem SID
162263965
PubChem CID
9846332

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H103100 external link Add to cart
PubChem 9846332 external link
Data Source Data ID Price
TRC
H103100 external link Add to cart Please log in.
Data Source Data ID
PubChem 9846332 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.415618  H Acceptors
H Donor LogD (pH = 5.5) 1.7308027 
LogD (pH = 7.4) 1.7307985  Log P 1.7308027 
Molar Refractivity 107.1076 cm3 Polarizability 41.32199 Å3
Polar Surface Area 94.83 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
Toronto Research Chemicals - H103100 external link
A corticosteroid used in the treatment of skin disorders such as chronic eczema.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ma, H. et al.: Yao. Liuxin. Zaz., 20, 225 (2011)
  • • Asche, H. et al.: Pharmac. Acta Helv., 60, 232 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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