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1-Chloro Dihydro Dutasteride

CAT: 0572-TRC-C365475-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C365475-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1365545-42-1
Synonyms
Dutasteride EP Impurity F; (4S,4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(2,5-Bis(trifluoromethyl)phenyl)-4-chloro-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide; N-[2,5-Bis(trifluoromethyl)phenyl]-1α-chloro-3-oxo-4-aza-5α-androstane-17β-carboxamide; Dutasteride Imp F; Chlorodutasteride (USP)
Hazard Statement
May damage fertility or the unborn child.
Smiles
C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C[C@H](Cl)[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc5cc(ccc5C(F)(F)F)C(F)(F)F
Molecular Formula
C27 H31 Cl F6 N2 O2
Molecular Weight
564.99
InChI
InChI=1S/C27H31ClF6N2O2/c1-24-10-9-16-14(4-8-21-25(16,2)20(28)12-22(37)36-21)15(24)6-7-18(24)23(38)35-19-11-13(26(29,30)31)3-5-17(19)27(32,33)34/h3,5,11,14-16,18,20-21H,4,6-10,12H2,1-2H3,(H,35,38)(H,36,37)/t14-,15-,16-,18+,20-,21+,24-,25-/m0/s1
Additionnal Information
IUPAC name: (1S,3aS,3bS,5aR,9S,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9-chloro-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-carboxamide
Shipping Conditions
Ice Packs
Storage Conditions
-86°C

Chemical Information

Dutasteride Chloro Impurity
CAS Number1365545-42-1
PubChem CID71314720
IUPAC Name(1R,3aR,3bR,5aS,9aS,9bR,11aR)-N-[2,5-bis(trifluoromethyl)phenyl]-9-chloro-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-carboxamide
Molecular FormulaC27H31ClF6N2O2
Molecular Weight565.0
XLogP6.7
Topological Polar Surface Area58.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count38
Formal Charge0
Complexity959
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)Cl)C
InChI
InChI=1S/C27H31ClF6N2O2/c1-24-10-9-16-14(4-8-21-25(16,2)20(28)12-22(37)36-21)15(24)6-7-18(24)23(38)35-19-11-13(26(29,30)31)3-5-17(19)27(32,33)34/h3,5,11,14-16,18,20-21H,4,6-10,12H2,1-2H3,(H,35,38)(H,36,37)/t14-,15-,16-,18+,20?,21+,24-,25-/m1/s1
InChIKey
MKZGQDFQXQLWNU-PHHREDDHSA-N
Chemical Structure
2D Structure
2D structure of Dutasteride Chloro Impurity
CAS: 1365545-42-1
CID: 71314720
Formula: C27H31ClF6N2O2
MW: 565.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight565.0
XLogP36.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass564.1978249
Monoisotopic Mass564.1978249
Topological Polar Surface Area58.2 Ų
Heavy Atom Count38
Formal Charge0
Complexity959
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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