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Dutasteride Impurity 53

CAT: 1299-RM-D201953-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D201953-03Size:50 mg
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CAS Number
1667725-37-2
Synonyms
(4aR,4bS,6aS,7S,9aS,9bS,11aS) -7-acetyl-4a,6a-dimethylhexadecahydro-2H-indeno[5,4-f]quinolin-2-one
Molecular Formula
C20H31NO2
Molecular Weight
317.47
Target Alternative Name
Dutasteride
Product Name Synonym
(4aR,4bS,6aS,7S,9aS,9bS,11aS) -7-acetyl-4a,6a-dimethylhexadecahydro-2H-indeno[5,4-f]quinolin-2-one

Chemical Information

Dutasteride Impurity 53
CAS Number1667725-37-2
PubChem CID176481014
IUPAC Name(1S,3aS,3bS,5aS,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
Molecular FormulaC20H31NO2
Molecular Weight317.5
XLogP3.5
Topological Polar Surface Area46.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity544
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)N4)C)C
InChI
InChI=1S/C20H31NO2/c1-12(22)14-5-6-15-13-4-7-17-20(3,11-9-18(23)21-17)16(13)8-10-19(14,15)2/h13-17H,4-11H2,1-3H3,(H,21,23)/t13-,14+,15-,16-,17-,19+,20+/m0/s1
InChIKey
JCFVYZHMCXOMGU-REQPFTKPSA-N
Chemical Structure
2D Structure
2D structure of Dutasteride Impurity 53
CAS: 1667725-37-2
CID: 176481014
Formula: C20H31NO2
MW: 317.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight317.5
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass317.235479232
Monoisotopic Mass317.235479232
Topological Polar Surface Area46.2 Ų
Heavy Atom Count23
Formal Charge0
Complexity544
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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