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5β-​Dutasteride

CAT: 0931-T10179-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T10179-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
957229-52-6
Target
Others, Drug Metabolite
Related Pathways
Others, Metabolism
Bioactivity
5β-Dutasteride (5β, S-configuration of Dutasteride) is a potent inhibitor of both 5 alpha-reductase isozymes.
Smiles
C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](CC3)(NC(=O)C=C4)[H])(CC1)[H])[H])(CC[C@@H]2C(NC5=C(C(F)(F)F)C=CC(C(F)(F)F)=C5)=O)[H]
Molecular Formula
C27H30F6N2O2
Molecular Weight
528.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-Beta-Dutasteride
CAS Number957229-52-6
PubChem CID92403462
IUPAC Name(1S,3aS,3bS,5aS,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-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 FormulaC27H30F6N2O2
Molecular Weight528.5
XLogP5.4
Topological Polar Surface Area58.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count37
Formal Charge0
Complexity964
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)C
InChI
InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21-,24-,25+/m0/s1
InChIKey
JWJOTENAMICLJG-LKOHVCGWSA-N
Chemical Structure
2D Structure
2D structure of 5-Beta-Dutasteride
CAS: 957229-52-6
CID: 92403462
Formula: C27H30F6N2O2
MW: 528.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.5
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass528.22114718
Monoisotopic Mass528.22114718
Topological Polar Surface Area58.2 Ų
Heavy Atom Count37
Formal Charge0
Complexity964
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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