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Clogestone acetate

CAT: 0013-GTR19195014-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195014-02Size:50 mg
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Description
Clogestone acetate is a novel synthetic progestogen with demonstrated oral bioavailability. It is utilized in research to study progesterone receptor interactions and hormonal activity in both cellular (in vitro) and animal (in vivo) experimental models.
CAS Number
3044-32-4
Smiles
O (C (C) =O) [C@@]1 (C (C) =O) [C@]2 (C) [C@@] (CC1) ([C@]3 ([C@] (CC2) ([C@]4 (C) C (C (Cl) =C3) =C[C@@H] (OC (C) =O) CC4) [H]) [H]) [H]
Molecular Formula
C25H33ClO5
Molecular Weight
448.98
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Clogestone Acetate

See also: Clogestone (has active moiety).

CAS Number3044-32-4
PubChem CID20055455
IUPAC Name[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
Molecular FormulaC25H33ClO5
Molecular Weight449.0
XLogP4.2
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity890
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=C[C@H](CC[C@]34C)OC(=O)C)Cl)C)OC(=O)C
InChI
InChI=1S/C25H33ClO5/c1-14(27)25(31-16(3)29)11-8-20-18-13-22(26)21-12-17(30-15(2)28)6-9-23(21,4)19(18)7-10-24(20,25)5/h12-13,17-20H,6-11H2,1-5H3/t17-,18+,19-,20-,23+,24-,25-/m0/s1
InChIKey
KSCZWFXQKITHSL-OKCNGXCSSA-N
Chemical Structure
2D Structure
2D structure of Clogestone Acetate
CAS: 3044-32-4
CID: 20055455
Formula: C25H33ClO5
MW: 449.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.0
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass448.2016518
Monoisotopic Mass448.2016518
Topological Polar Surface Area69.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity890
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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