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Dutasteride EP Impurity I

CAT: 1596-AR-D00997-02Size: 10 UnitsDry Ice: NoHazardous: No
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CAS Number
1648593-70-7
Synonyms
Dutasteride β-Dimer; (4aR,4bS,6aS,7S,9aS,9bS,11aR) -N-[2,5-Bis (trifluoromethyl) phenyl]-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-1-[[ (4aR,4bS,6aS,7S,9aS,9bS,11aR) -2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-1H-indeno[5,4-f]quinolin-7-yl]carbonyl]-1H-indeno[5,4-f]quinoline-7-carboxamide; Dutasteride Impurity I
Molecular Formula
C46H55F6N3O4
Molecular Weight
827.95
API Name
Dutasteride

Chemical Information

Dutasteride Beta-Dimer
CAS Number1648593-70-7
PubChem CID127258087
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
Molecular FormulaC46H55F6N3O4
Molecular Weight827.9
XLogP10.2
Topological Polar Surface Area95.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count59
Formal Charge0
Complexity1830
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5C(=O)[C@H]6CC[C@@H]7[C@@]6(CC[C@H]8[C@H]7CC[C@@H]9[C@@]8(C=CC(=O)N9)C)C)C
InChI
InChI=1S/C46H55F6N3O4/c1-41-19-16-30-26(27(41)9-11-32(41)39(58)53-34-23-24(45(47,48)49)5-8-31(34)46(50,51)52)7-14-36-44(30,4)22-18-38(57)55(36)40(59)33-12-10-28-25-6-13-35-43(3,21-17-37(56)54-35)29(25)15-20-42(28,33)2/h5,8,17-18,21-23,25-30,32-33,35-36H,6-7,9-16,19-20H2,1-4H3,(H,53,58)(H,54,56)/t25-,26-,27-,28-,29-,30-,32+,33+,35+,36+,41-,42-,43+,44+/m0/s1
InChIKey
VHEQRKYIOQGSHW-WUMOMAKDSA-N
Chemical Structure
2D Structure
2D structure of Dutasteride Beta-Dimer
CAS: 1648593-70-7
CID: 127258087
Formula: C46H55F6N3O4
MW: 827.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight827.9
XLogP310.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass827.40967622
Monoisotopic Mass827.40967622
Topological Polar Surface Area95.6 Ų
Heavy Atom Count59
Formal Charge0
Complexity1830
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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