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Etiprednol dicloacetate

CAT: 0127-BUP08045-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08045-01Size:5 mg
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CAS Number
199331-40-3
Synonyms
BNP 166, BNP166, BNP-166
Purity
=98%
Smiles
O(C(C(Cl)Cl)=O)[C@@]1(C(OCC)=O)[C@]2(C)[C@@](CC1)([C@]3([C@]([C@@H](O)C2)([C@]4(C)C(CC3)=CC(=O)C=C4)[H])[H])[H]

Chemical Information

Etiprednol Dicloacetate

Etiprednol dicloacetate is a steroid ester.

CAS Number199331-40-3
PubChem CID9935073
IUPAC Nameethyl (8S,9S,10R,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
Molecular FormulaC24H30Cl2O6
Molecular Weight485.4
XLogP4.2
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity897
SMILES
CCOC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)OC(=O)C(Cl)Cl
InChI
InChI=1S/C24H30Cl2O6/c1-4-31-21(30)24(32-20(29)19(25)26)10-8-16-15-6-5-13-11-14(27)7-9-22(13,2)18(15)17(28)12-23(16,24)3/h7,9,11,15-19,28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,22-,23-,24-/m0/s1
InChIKey
QAIOVDNCIZSSSF-RFAJLIJZSA-N
Chemical Structure
2D Structure
2D structure of Etiprednol Dicloacetate
CAS: 199331-40-3
CID: 9935073
Formula: C24H30Cl2O6
MW: 485.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.4
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass484.1419441
Monoisotopic Mass484.1419441
Topological Polar Surface Area89.9 Ų
Heavy Atom Count32
Formal Charge0
Complexity897
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19195279-01Etiprednol dicloacetate

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