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epi-Testosterone Benzoate-d3

CAT: 0572-TRC-T154992-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T154992-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
171199-95-4
Synonyms
(17alpha)-17-(Benzoyloxy)-androst-4-en-3-one-16,16,17-d3;
Hazard Statement
No Data Available
Smiles
[2H]C1([2H])C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1([2H])OC(=O)c5ccccc5
Molecular Formula
C26H29D3O3
Molecular Weight
395.55
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

epi-Testosterone Benzoate-d3
CAS Number171199-95-4
PubChem CID169446824
IUPAC Name[(8R,9S,10R,13S,14S,17R)-16,16,17-trideuterio-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
Molecular FormulaC26H32O3
Molecular Weight395.5
XLogP5.6
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity717
SMILES
[2H][C@@]1([C@]2(CC[C@H]3[C@H]([C@@H]2CC1([2H])[2H])CCC4=CC(=O)CC[C@]34C)C)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C26H32O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,16,20-23H,8-15H2,1-2H3/t20-,21-,22-,23+,25-,26-/m0/s1/i11D2,23D
InChIKey
RZJSCADWIWNGKI-NHLOIXTGSA-N
Chemical Structure
2D Structure
2D structure of epi-Testosterone Benzoate-d3
CAS: 171199-95-4
CID: 169446824
Formula: C26H32O3
MW: 395.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.5
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass395.25397512
Monoisotopic Mass395.25397512
Topological Polar Surface Area43.4 Ų
Heavy Atom Count29
Formal Charge0
Complexity717
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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