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Dienogest-d8 (major)

CAT: 0572-TRC-D441873-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D441873-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2376035-92-4
Synonyms
(17α)-17-Hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile-d8;
Hazard Statement
Suspected of causing cancer
Purity
>95% (HPLC)
Smiles
[2H][C@@]12CCC3=C([2H])C(C([2H])([2H])CC3=C1C([2H])([2H])C[C@@]4(C)[C@@]2([H])CC[C@]4(C([2H])([2H])C#N)O)=O
Molecular Formula
C20H17D8NO2
Molecular Weight
319.47
InChI
InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1/i3D2,6D2,10D2,12D,17D
Additionnal Information
IUPAC name: 2-((8S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl-2,2,4,8,11,11-d6)acetonitrile-d2
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Dienogest-d8
CAS Number2376035-92-4
PubChem CID154746982
IUPAC Name2,2-dideuterio-2-[(8S,13S,14S,17R)-2,2,4,8,11,11-hexadeuterio-17-hydroxy-13-methyl-3-oxo-6,7,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile
Molecular FormulaC20H25NO2
Molecular Weight319.5
XLogP1.8
Topological Polar Surface Area61.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity679
SMILES
[2H]C1=C2CC[C@]3([C@@H]4CC[C@]([C@]4(CC(C3=C2CC(C1=O)([2H])[2H])([2H])[2H])C)(C([2H])([2H])C#N)O)[2H]
InChI
InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1/i3D2,6D2,10D2,12D,17D
InChIKey
AZFLJNIPTRTECV-VCTPBPHSSA-N
Chemical Structure
2D Structure
2D structure of Dienogest-d8
CAS: 2376035-92-4
CID: 154746982
Formula: C20H25NO2
MW: 319.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight319.5
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass319.238743008
Monoisotopic Mass319.238743008
Topological Polar Surface Area61.1 Ų
Heavy Atom Count23
Formal Charge0
Complexity679
Isotope Atom Count8
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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