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Dutasteride Impurity 49

CAT: 1299-RM-D201949-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D201949-03Size:50 mg
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CAS Number
76763-14-9
Synonyms
(3S,3aS,5aS,6R,9aS,9bS) -6- (2-carboxyethyl) -3a,6-dimethyl-7-oxododecahydro-1H-cyclopenta[a]naphthalene-3-carboxylic acid
Molecular Formula
C19H28O5
Molecular Weight
336.43
Target Alternative Name
Dutasteride
Product Name Synonym
(3S,3aS,5aS,6R,9aS,9bS) -6- (2-carboxyethyl) -3a,6-dimethyl-7-oxododecahydro-1H-cyclopenta[a]naphthalene-3-carboxylic acid

Chemical Information

(3S,3aS,5aS,6R,9aS,9bS)-6-(2-carboxyethyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3-carboxylic acid
CAS Number76763-14-9
PubChem CID475446
IUPAC Name(3S,3aS,5aS,6R,9aS,9bS)-6-(2-carboxyethyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3-carboxylic acid
Molecular FormulaC19H28O5
Molecular Weight336.4
XLogP2.8
Topological Polar Surface Area91.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity570
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CCC(=O)[C@]3(C)CCC(=O)O
InChI
InChI=1S/C19H28O5/c1-18-9-7-13-11(12(18)4-5-14(18)17(23)24)3-6-15(20)19(13,2)10-8-16(21)22/h11-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,13-,14+,18-,19+/m0/s1
InChIKey
SXMYTVFDBSFKNU-UUBMZHIOSA-N
Chemical Structure
2D Structure
2D structure of (3S,3aS,5aS,6R,9aS,9bS)-6-(2-carboxyethyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3-carboxylic acid
CAS: 76763-14-9
CID: 475446
Formula: C19H28O5
MW: 336.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.4
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass336.19367399
Monoisotopic Mass336.19367399
Topological Polar Surface Area91.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity570
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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