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Dutasteride-13C6

CAT: 1596-AR-D02553-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D02553-06Size:250 Units
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CAS Number
1217685-27-2
Synonyms
(4aR,4bS,6aS,7S,9aS,9bS,11aR) -N-[2,5-Bis (trifluoromethyl) phenyl]-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-1H-Indeno[5,4-f]quinoline-7-carboxamide-13C6; (5?,17?) -N-[2,5-Bis (trifluoromethyl) phenyl]-3-oxo-4-azaandrost-1-ene-17-carboxamide-13C6; Avodart-13C6; Avolve-13C6; GG 745; GI 198745; Veltride-13C6; Dutasteride-13C6
Molecular Formula
13C6 C21H30F6N2O2
Molecular Weight
534.49
API Name
Dutasteride

Chemical Information

Dutasteride-13C6
CAS Number1217685-27-2
PubChem CID46781440
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]-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 Weight534.5
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)N[13C]4=[13C]([13CH]=[13CH][13C](=[13CH]4)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/i3+1,5+1,13+1,14+1,18+1,20+1
InChIKey
JWJOTENAMICLJG-JADBXJRRSA-N
Chemical Structure
2D Structure
2D structure of Dutasteride-13C6
CAS: 1217685-27-2
CID: 46781440
Formula: C27H30F6N2O2
MW: 534.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.5
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass534.24127619
Monoisotopic Mass534.24127619
Topological Polar Surface Area58.2 Ų
Heavy Atom Count37
Formal Charge0
Complexity964
Isotope Atom Count6
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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