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Dutasteride Impurity 40

CAT: 1299-RM-D201940-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D201940-01Size:10 mg
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CAS Number
154387-62-9
Synonyms
(4aR,4bS,6aS,7S,9aS,9bS,11S) -N- (tert-butyl) -11-hydroxy-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide
Molecular Formula
C23H36N2O3
Molecular Weight
388.55
Target Alternative Name
Dutasteride
Product Name Synonym
(4aR,4bS,6aS,7S,9aS,9bS,11S) -N- (tert-butyl) -11-hydroxy-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide

Chemical Information

6alpha-Hydroxyfinasteride
CAS Number154387-62-9
PubChem CID29981554
IUPAC Name(1S,3aS,3bS,5S,5aS,9aR,9bS,11aS)-N-tert-butyl-5-hydroxy-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 FormulaC23H36N2O3
Molecular Weight388.5
XLogP2.1
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity711
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)C[C@@H]([C@@H]4[C@@]3(C=CC(=O)N4)C)O
InChI
InChI=1S/C23H36N2O3/c1-21(2,3)25-20(28)16-7-6-14-13-12-17(26)19-23(5,11-9-18(27)24-19)15(13)8-10-22(14,16)4/h9,11,13-17,19,26H,6-8,10,12H2,1-5H3,(H,24,27)(H,25,28)/t13-,14-,15-,16+,17-,19+,22-,23+/m0/s1
InChIKey
VRADRJBKILTRPZ-XLGSXJLYSA-N
Chemical Structure
2D Structure
2D structure of 6alpha-Hydroxyfinasteride
CAS: 154387-62-9
CID: 29981554
Formula: C23H36N2O3
MW: 388.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight388.5
XLogP32.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass388.27259301
Monoisotopic Mass388.27259301
Topological Polar Surface Area78.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity711
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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