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Dutasteride Impurity 42

CAT: 1299-RM-D201942-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D201942-04Size:100 mg
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CAS Number
1796930-46-5
Synonyms
1H-Indeno[5,4-f]quinoline-7-carboxamide, 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-, (4aR,4bS,6aS,7R,9aS,9bS,11aR) -rel_x0002_
Molecular Formula
C27H30F6N2O2
Molecular Weight
528.54
Target Alternative Name
Dutasteride
Product Name Synonym
1H-Indeno[5,4-f]quinoline-7-carboxamide, 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-, (4aR,4bS,6aS,7R,9aS,9bS,11aR) -rel

Chemical Information

17a-Dutasteride
CAS Number1796930-46-5
PubChem CID124406546
IUPAC Name(1R,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
Molecular FormulaC27H30F6N2O2
Molecular Weight528.5
XLogP5.4
Topological Polar Surface Area58.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count37
Formal Charge0
Complexity964
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)N5)C
InChI
InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19-,21+,24-,25+/m0/s1
InChIKey
JWJOTENAMICLJG-UWKVNAJESA-N
Chemical Structure
2D Structure
2D structure of 17a-Dutasteride
CAS: 1796930-46-5
CID: 124406546
Formula: C27H30F6N2O2
MW: 528.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.5
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass528.22114718
Monoisotopic Mass528.22114718
Topological Polar Surface Area58.2 Ų
Heavy Atom Count37
Formal Charge0
Complexity964
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

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