Linustedastatum

CAT: 0013-GTR19237775-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19237775-01Size:25 mg

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Description

Linustedastat is a selective inhibitor of hydroxysteroid 17-beta dehydrogenase 1 (17β-HSD1) . This small molecule is used in biochemical research to study steroid metabolism and hormone-dependent pathways in both cellular (in vitro) and animal (in vivo) experimental models.

CAS Number

2254299-48-2

Smiles

C[C@@]1\2[C@] ([C@]3 ([C@@] (C=4C (CC3) =C (F) C=CC4) (CC1) [H]) [H]) ([C@H] (CCC (NC5=CC=C (F) C=N5) =O) C/C2=N\O) [H]

Molecular Formula

C26H29F2N3O2

Molecular Weight

453.52

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Linustedastat

Linustedastat is a small molecule drug. Linustedastat has a monoisotopic molecular weight of 453.22 Da.

CAS Number	2254299-48-2
PubChem CID	171390018
IUPAC Name	3-[(8R,9S,13S,14S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-fluoro-2-pyridinyl)propanamide
Molecular Formula	C26H29F2N3O2
Molecular Weight	453.5
XLogP	4.7
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	33
Formal Charge	0
Complexity	764

SMILES

C[C@]1\2CC[C@H]3[C@H]([C@@H]1[C@@H](C/C2=N\O)CCC(=O)NC4=NC=C(C=C4)F)CCC5=C3C=CC=C5F

InChI

InChI=1S/C26H29F2N3O2/c1-26-12-11-18-17-3-2-4-21(28)19(17)7-8-20(18)25(26)15(13-22(26)31-33)5-10-24(32)30-23-9-6-16(27)14-29-23/h2-4,6,9,14-15,18,20,25,33H,5,7-8,10-13H2,1H3,(H,29,30,32)/b31-22+/t15-,18-,20-,25+,26-/m1/s1

InChIKey

RMMVCLGAUPAFAI-MLXDORPZSA-N

Chemical Structure

2D Structure

CAS: 2254299-48-2

CID: 171390018

Formula: C26H29F2N3O2

MW: 453.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	453.5
XLogP3	4.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	453.22278350
Monoisotopic Mass	453.22278350
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	764
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-159525-01	Linustedastatum

Linustedastatum

Chemical Information

Alternative Products

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