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Megestrol Acetate-d3

CAT: 0572-TRC-M208052-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M208052-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
162462-72-8
Synonyms
Pregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-(methyl-d3)-; 6-(Methyl-d3)megestrol acetate; Megestrol acetate-d3; Megestrol acetate D3 (6-methyl-D3); 17-(Acetyloxy)-6-(methyl-d3)pregna-4,6-diene-3,20-dione; 17α-Acetoxy-6-dehydro-6-(methyl-d3)progesterone; 17α-Acetoxy-6-(methyl-d3)pregna-4,6-diene-3,20-dione; 6-(Methyl-d3)-Δ4,6-pregnadien-17α-ol-3,20-dione acetate
Hazard Statement
Suspected of causing cancer
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])C1=C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OC(=O)C)C(=O)C)[C@@]4(C)CCC(=O)C=C14
Molecular Formula
C24 2H3 H29 O4
Molecular Weight
387.53
InChI
InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1/i1D3
Additionnal Information
IUPAC name: [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-6-(trideuteriomethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Megestrol Acetate-d3
CAS Number162462-72-8
PubChem CID71434247
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-6-(trideuteriomethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Molecular FormulaC24H32O4
Molecular Weight387.5
XLogP3.1
Topological Polar Surface Area60.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity820
SMILES
[2H]C([2H])([2H])C1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
InChI
InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1/i1D3
InChIKey
RQZAXGRLVPAYTJ-CPPTVPENSA-N
Chemical Structure
2D Structure
2D structure of Megestrol Acetate-d3
CAS: 162462-72-8
CID: 71434247
Formula: C24H32O4
MW: 387.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight387.5
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass387.24888974
Monoisotopic Mass387.24888974
Topological Polar Surface Area60.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity820
Isotope Atom Count3
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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