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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
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ChemBase ID:
166302
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Molecular Formular:
C28H38O6
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Molecular Mass:
470.59772
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Monoisotopic Mass:
470.26683894
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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
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Cite this record
CBID:166302 http://www.chembase.cn/molecule-166302.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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(11β,16α)-16,17-[[(R)-Cyclohexylmethylene]bis(oxy)]-11,21-dihydroxypregna-1,4-diene-3,20-dione
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CIC-AP
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Ciclesonide active principle
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Desisobutyryl Ciclesonide
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.743137
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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3.638625
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LogD (pH = 7.4)
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3.638625
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Log P
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3.638625
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Molar Refractivity
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127.926 cm3
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Polarizability
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50.23607 Å3
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Polar Surface Area
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93.06 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google 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
PubChem Patent
Google Patent