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Dutasteride Impurity 5

CAT: 1299-RM-D201905-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D201905-02Size:25 mg
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CAS Number
1430804-94-6
Synonyms
(4aR,4bS,6aS,7S,9aS,9bS,11aS) -4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid
Molecular Formula
C19H29NO3
Molecular Weight
319.44
Target Alternative Name
Dutasteride
Product Name Synonym
(4aR,4bS,6aS,7S,9aS,9bS,11aS) -4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid

Chemical Information

(4aR,4bS,6aS,7S,9aS,9bS,11aS)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid
CAS Number1430804-94-6
PubChem CID58592997
IUPAC Name(1S,3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylic acid
Molecular FormulaC19H29NO3
Molecular Weight319.4
XLogP3.3
Topological Polar Surface Area66.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity547
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CC[C@H]4[C@@]3(CCC(=O)N4)C
InChI
InChI=1S/C19H29NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h11-15H,3-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,15-,18-,19+/m0/s1
InChIKey
MJXIPHMGYJXKLJ-NNXGRLFDSA-N
Chemical Structure
2D Structure
2D structure of (4aR,4bS,6aS,7S,9aS,9bS,11aS)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid
CAS: 1430804-94-6
CID: 58592997
Formula: C19H29NO3
MW: 319.4
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight319.4
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass319.21474379
Monoisotopic Mass319.21474379
Topological Polar Surface Area66.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity547
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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