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Difluprednate 100mg

CAT: 0628-A16508-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A16508-100Size:100 mg
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CAS Number
23674-86-4

Chemical Information

Difluprednate

Difluprednate is a corticosteroid hormone and a butyrate ester.

CAS Number23674-86-4
PubChem CID443936
IUPAC Name[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
Molecular FormulaC27H34F2O7
Molecular Weight508.5
XLogP3.4
Topological Polar Surface Area107
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity1050
SMILES
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C(=O)COC(=O)C
InChI
InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
InChIKey
WYQPLTPSGFELIB-JTQPXKBDSA-N
Chemical Structure
2D Structure
2D structure of Difluprednate
CAS: 23674-86-4
CID: 443936
Formula: C27H34F2O7
MW: 508.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight508.5
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass508.22725974
Monoisotopic Mass508.22725974
Topological Polar Surface Area107 Ų
Heavy Atom Count36
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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