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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Symbiotec Clobetasol Butyrate

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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

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 Formula	C₂₆H₃₄ClFO₅
Molecular Weight	481.0 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	480.2078800 g/mol
Monoisotopic Mass	480.2078800 g/mol
Topological Polar Surface Area	80.7 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	945
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1