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126544-47-6 molecular structure
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2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl 2-methylpropanoate

ChemBase ID: 164742
Molecular Formular: C32H44O7
Molecular Mass: 540.68756
Monoisotopic Mass: 540.30870375
SMILES and InChIs

SMILES:
C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@H]2[C@H](C[C@]2([C@H]1C[C@@H]1[C@]2(O[C@@H](O1)C1CCCCC1)C(=O)COC(=O)C(C)C)C)O)C
Canonical SMILES:
O=C(C(C)C)OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)C1CCCCC1
InChI:
InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1
InChIKey:
LUKZNWIVRBCLON-GXOBDPJESA-N

Cite this record

CBID:164742 http://www.chembase.cn/molecule-164742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl 2-methylpropanoate
IUPAC Traditional name
ciclesonide
Synonyms
(11β,16α)-16,17-[[(R)-Cyclohexylmethylene]bis(oxy)]-11-hydroxy-21-(2-methyl-1-oxopropoxy)-pregna-1,4-diene-3,20-dione
Alvesco
Omnaris
RPR 251526
Ciclesonide
CAS Number
126544-47-6
PubChem SID
162258877
PubChem CID
6918155

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C432690 external link Add to cart
PubChem 6918155 external link
Data Source Data ID Price
TRC
C432690 external link Add to cart Please log in.
Data Source Data ID
PubChem 6918155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.7785225  H Acceptors
H Donor LogD (pH = 5.5) 5.3232727 
LogD (pH = 7.4) 5.3232727  Log P 5.3232727 
Molar Refractivity 146.2789 cm3 Polarizability 57.75212 Å3
Polar Surface Area 99.13 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chlorofrom expand Show data source
Apperance
White Solid expand Show data source
Melting Point
202-209°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 - C432690 external link
A glucocorticoid microemulsion nasal preparation allergy inhibitor rhinitis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fukuoka, E., et al.: Chem. Pharm. Bull., 35, 2943 (1987)
  • • Schmitt, E., et al.: J. Pharm. Sci., 88, 291 (1987)
  • • Hancock, B., et al.: Pharm. Res., 17, 397 (1987)
  • • Hogan, S., et al.: Pharm. Res., 18, 112 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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