Dutasteride

CAT: 0127-BI12116-05Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-BI12116-05Size:25 g

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CAS Number

164656-23-9

MDL Number

MFCD00937869

Purity

99%

Smiles

[H][C@@]12CC[C@H](C(=O)NC3=C(C=CC(=C3)C(F)(F)F)C(F)(F)F)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C

Chemical Information

Dutasteride

Dutasteride is an aza-steroid that is inasteride in which the tert-butyl group is replaced by a 2,5-bis(trifluoromethyl)phenyl group. A synthetic 4-azasteroid, dutasteride is a selective inhibitor of both the type 1 and type 2 isoforms of steroid 5alpha-reductase, an intracellular enzyme that converts testosterone to 5alpha-dihydrotestosterone. Dutasteride is used for the treatment of symptomatic benign prostatic hyperplasia in men with an enlarged prostate gland. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and an antihyperplasia drug. It is an aza-steroid, a delta-lactam and a member of (trifluoromethyl)benzenes. It derives from a hydride of a 5alpha-androstane.

CAS Number	164656-23-9
PubChem CID	6918296
IUPAC Name	(1S,3aS,3bS,5aR,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 Formula	C27H30F6N2O2
Molecular Weight	528.5
XLogP	5.4
Topological Polar Surface Area	58.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Heavy Atom Count	37
Formal Charge	0
Complexity	964

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-QWBYCMEYSA-N

Chemical Structure

2D Structure

CAS: 164656-23-9

CID: 6918296

Formula: C27H30F6N2O2

MW: 528.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	528.5
XLogP3	5.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	528.22114718
Monoisotopic Mass	528.22114718
Topological Polar Surface Area	58.2 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	964
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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206219	Dutasteride

Dutasteride

Chemical Information

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