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161115-59-9 molecular structure
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(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

ChemBase ID: 166302
Molecular Formular: C28H38O6
Molecular Mass: 470.59772
Monoisotopic Mass: 470.26683894
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)CO)C)O)C
Canonical SMILES:
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/C28H38O6/c1-26-11-10-18(30)12-17(26)8-9-19-20-13-23-28(22(32)15-29,27(20,2)14-21(31)24(19)26)34-25(33-23)16-6-4-3-5-7-16/h10-12,16,19-21,23-25,29,31H,3-9,13-15H2,1-2H3/t19-,20-,21-,23+,24+,25+,26-,27-,28+/m0/s1
InChIKey:
OXPLANUPKBHPMS-ZXBNPROVSA-N

Cite this record

CBID:166302 http://www.chembase.cn/molecule-166302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
IUPAC Traditional name
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
Synonyms
(11β,16α)-16,17-[[(R)-Cyclohexylmethylene]bis(oxy)]-11,21-dihydroxypregna-1,4-diene-3,20-dione
CIC-AP
Ciclesonide active principle
Desisobutyryl Ciclesonide
CAS Number
161115-59-9
PubChem SID
162260435
PubChem CID
6918281

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D290100 external link Add to cart
PubChem 6918281 external link
Data Source Data ID Price
TRC
D290100 external link Add to cart Please log in.
Data Source Data ID
PubChem 6918281 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.743137  H Acceptors
H Donor LogD (pH = 5.5) 3.638625 
LogD (pH = 7.4) 3.638625  Log P 3.638625 
Molar Refractivity 127.926 cm3 Polarizability 50.23607 Å3
Polar Surface Area 93.06 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
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
237-242°C expand Show data source
Storage Condition
-20°C Freezer 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 - D290100 external link
Preclinical profile of Ciclesonide, a novel corticosteroid for the treatment of asthma.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Austin, R., et al.: Eur. Respir. J., 20, 1386 (2002)
  • • Belvisi, M.G., et al.: J. Pharmacol. Exp. Ther., 314, 568 (2002)
  • • Richter, K., et al.: J. Clin. Pharmacol., 45, 146 ( 2005).
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PATENTS

PATENTS

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INTERNET

INTERNET

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