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5,6-Dehydro-17Beta-dutasteride

CAT: 0572-TRC-D229560-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D229560-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1430804-85-5
Synonyms
1H-Indeno[5,4-f]quinoline-7-carboxamide, N-[2,5-bis(trifluoromethyl)phenyl]-2,4a,4b,5,6,6a,7,8,9,9a,9b,10-dodecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS)-; Dutasteride Imp. G (EP); Dutasteride 5-ene (USP); 5,6-Dehydro-17β-dutasteride
Hazard Statement
Suspected of damaging fertility or the unborn child.
Purity
>95% (HPLC)
Smiles
C[C@]12CC[C@H]3[C@@H](CC=C4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc5cc(ccc5C(F)(F)F)C(F)(F)F
Molecular Formula
C27 H28 F6 N2 O2
Molecular Weight
526.51
InChI
InChI=1S/C27H28F6N2O2/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/h3,5,8,10,12-13,15-17,19H,4,6-7,9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,24-,25+/m0/s1
Additionnal Information
IUPAC name: (1S,3aS,3bS,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

5,6-Dehydro-17b-dutasteride
CAS Number1430804-85-5
PubChem CID71736411
IUPAC Name(1S,3aS,3bS,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide
Molecular FormulaC27H28F6N2O2
Molecular Weight526.5
XLogP6.4
Topological Polar Surface Area58.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count37
Formal Charge0
Complexity1020
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=C5[C@@]3(C=CC(=O)N5)C
InChI
InChI=1S/C27H28F6N2O2/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/h3,5,8,10,12-13,15-17,19H,4,6-7,9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,24-,25+/m0/s1
InChIKey
YBVKJVHUCYJJMX-ULLAOQFFSA-N
Chemical Structure
2D Structure
2D structure of 5,6-Dehydro-17b-dutasteride
CAS: 1430804-85-5
CID: 71736411
Formula: C27H28F6N2O2
MW: 526.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight526.5
XLogP36.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass526.20549711
Monoisotopic Mass526.20549711
Topological Polar Surface Area58.2 Ų
Heavy Atom Count37
Formal Charge0
Complexity1020
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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