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Clocortolone pivalate

CAT: 0926-FC20492Size: 0.1 gDry Ice: NoHazardous: No
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CAT#:0926-FC20492Size:0.1 g
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CAS Number
34097-16-0
Synonyms
9-chloro-6α-fluoro-11β,21-dihydroxy-16α-methylpregna-1,4-diene-3
Smiles
C[C@@H]1C[C@H]2[C@@H]3C[C@@H] (C4=CC (=O) C=C[C@@]4 ([C@]3 ([C@H] (C[C@@]2 ([C@H]1C (=O) COC (=O) C (C) (C) C) C) O) Cl) C) F
Molecular Formula
C27H36ClFO5
Molecular Weight
495.02 g/mol
Controlled
No

Chemical Information

Clocortolone Pivalate

Clocortolone pivalate is the 21-O-pivalate ester of clocortolone. It is used for the relief of inflammatory and pruritic (itching) skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a glucocorticoid, an 11beta-hydroxy steroid, a 20-oxo steroid, a pivalate ester, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It is functionally related to a clocortolone.

CAS Number34097-16-0
PubChem CID5282493
IUPAC Name[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
Molecular FormulaC27H36ClFO5
Molecular Weight495.0
XLogP4.5
Topological Polar Surface Area80.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity982
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)COC(=O)C(C)(C)C)C)O)Cl)C)F
InChI
InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1
InChIKey
SXYZQZLHAIHKKY-GSTUPEFVSA-N
Chemical Structure
2D Structure
2D structure of Clocortolone Pivalate
CAS: 34097-16-0
CID: 5282493
Formula: C27H36ClFO5
MW: 495.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.0
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass494.2235301
Monoisotopic Mass494.2235301
Topological Polar Surface Area80.7 Ų
Heavy Atom Count34
Formal Charge0
Complexity982
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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