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Chemistry

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Also known as: 25122-47-8, N51w309113, Unii-n51w309113, Eumosone, Schembl565893, Zinc31333022
Molecular Formula
C26H34ClFO5
Molecular Weight
481.0  g/mol
InChI Key
DERCOWNWEPPIHD-SOMXGXJRSA-N
FDA UNII
N51W309113

Clobetasol Butyrate
1 2D Structure

Clobetasol Butyrate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
2.1.2 InChI
InChI=1S/C26H34ClFO5/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/h9-10,12,15,18-20,30H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,20-,23-,24-,25-,26-/m0/s1
2.1.3 InChI Key
DERCOWNWEPPIHD-SOMXGXJRSA-N
2.1.4 Canonical SMILES
CCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl
2.1.5 Isomeric SMILES
CCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl
2.2 Other Identifiers
2.2.1 UNII
N51W309113
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 25122-47-8

2. N51w309113

3. Unii-n51w309113

4. Eumosone

5. Schembl565893

6. Zinc31333022

7. Q27284562

8. (11.beta.,16.beta.)-21-chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dione

9. Pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxobutoxy)-, (11.beta.,16.beta.)-

10. Pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxobutoxy)-, (11beta,16beta)-

2.4 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 481.0 g/mol
Molecular Formula C26H34ClFO5
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass480.2078800 g/mol
Monoisotopic Mass480.2078800 g/mol
Topological Polar Surface Area80.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity945
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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