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Fluocortolone Impurity 2

CAT: 0926-IF180649-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-IF180649-02Size:2 mg
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CAS Number
154713-04-9
Smiles
O=C1CC[C@@]2 (C) C ([C@@H] (F) C[C@]3 ([H]) [C@]2 (F) [C@@H] (O) C[C@@]4 (C) C3C[C@@H] (C) [C@@H]4C (COC (CCCC) =O) =O) =C1
Molecular Formula
C27H37FO5
Molecular Weight
460.59 g/mol
Controlled
No

Chemical Information

1,2-Dihydro-difluocortolone Valerate
CAS Number154713-04-9
PubChem CID169439503
IUPAC Name[2-[(8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
Molecular FormulaC27H38F2O5
Molecular Weight480.6
XLogP4.1
Topological Polar Surface Area80.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity901
SMILES
CCCCC(=O)OCC(=O)[C@H]1C(C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CC(C4=CC(=O)CC[C@@]43C)F)F)O)C)C
InChI
InChI=1S/C27H38F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h11,15,17-18,20,22,24,32H,5-10,12-14H2,1-4H3/t15?,17-,18-,20?,22-,24+,25-,26-,27-/m0/s1
InChIKey
MPXOYYMAGVOHGK-IIOWDOIBSA-N
Chemical Structure
2D Structure
2D structure of 1,2-Dihydro-difluocortolone Valerate
CAS: 154713-04-9
CID: 169439503
Formula: C27H38F2O5
MW: 480.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.6
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass480.26873063
Monoisotopic Mass480.26873063
Topological Polar Surface Area80.7 Ų
Heavy Atom Count34
Formal Charge0
Complexity901
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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