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(1R,2S,10S,11S,13S,15S)-14-(2-chloroacetyl)-1-fluoro-2,13,15-trimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl butanoate
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ChemBase ID:
164857
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Molecular Formular:
C26H32ClFO5
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Molecular Mass:
478.9806832
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Monoisotopic Mass:
478.19223002
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SMILES and InChIs
SMILES:
C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2(C(=O)C[C@]2([C@H]1C[C@@H](C2(C(=O)CCl)OC(=O)CCC)C)C)F)C
Canonical SMILES:
CCCC(=O)OC1([C@@H](C)C[C@@H]2[C@]1(C)CC(=O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CCl
InChI:
InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26?/m0/s1
InChIKey:
FBRAWBYQGRLCEK-VTZFNKFGSA-N
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Cite this record
CBID:164857 http://www.chembase.cn/molecule-164857.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,2S,10S,11S,13S,15S)-14-(2-chloroacetyl)-1-fluoro-2,13,15-trimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl butanoate
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IUPAC Traditional name
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(1R,2S,10S,11S,13S,15S)-14-(2-chloroacetyl)-1-fluoro-2,13,15-trimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl butanoate
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Synonyms
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(16β)-21-Chloro-9-fluoro-16-methyl-17-(1-oxobutoxy)pregna-1,4-diene-3,11,20-trione
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CCl 5537
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Clobetasone 17-Butyrate
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Emovate
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Eumovate
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GR 2/1214
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Kindavate
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Molivate
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SN 203
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Clobetasone 17-Butyrate
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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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15.088956
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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5.1859193
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LogD (pH = 7.4)
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5.1859193
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Log P
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5.1859193
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Molar Refractivity
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123.101 cm3
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Polarizability
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47.80599 Å3
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Polar Surface Area
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77.51 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent