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N-Acetyl Norgestimate-d6

CAT: 0804-HY-132692SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-132692SSize:1 mg
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Description
N-Acetyl Norgestimate-d6 is the deuterium labeled N-Acetyl Norgestimate[1]. N-Acetyl Norgestimate-d6 is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
CAS Number
1263195-02-3
UNSPSC
12352211
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Endocrinology
Solubility
10 mM in DMSO
Smiles
CC[C@@]12[C@](CC[C@]2(C#C)OC(C)=O)([H])[C@@]3([H])[C@]([C@]4([2H])C(C([2H])([2H])C3)=C([2H])/C(C([2H])([2H])C4)=N/OC(C)=O)([H])CC1
Molecular Formula
C25H27D6NO4
Molecular Weight
417.57
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

[(8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-2,2,4,6,6,10-hexadeuterio-13-ethyl-17-ethynyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CAS Number1263195-02-3
PubChem CID57369316
IUPAC Name[(8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-2,2,4,6,6,10-hexadeuterio-13-ethyl-17-ethynyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Molecular FormulaC25H33NO4
Molecular Weight417.6
XLogP4.2
Topological Polar Surface Area65
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity848
SMILES
[2H]C1=C2[C@](CC(C1=NOC(=O)C)([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3CC2([2H])[2H])CC[C@]4(C#C)OC(=O)C)CC)[2H]
InChI
InChI=1S/C25H33NO4/c1-5-24-13-11-21-20-10-8-19(26-30-17(4)28)15-18(20)7-9-22(21)23(24)12-14-25(24,6-2)29-16(3)27/h2,15,20-23H,5,7-14H2,1,3-4H3/t20-,21+,22+,23-,24-,25-/m0/s1/i7D2,8D2,15D,20D
InChIKey
JWLHCJCKDYVRNJ-SPCVQPNWSA-N
Chemical Structure
2D Structure
2D structure of [(8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-2,2,4,6,6,10-hexadeuterio-13-ethyl-17-ethynyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CAS: 1263195-02-3
CID: 57369316
Formula: C25H33NO4
MW: 417.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.6
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass417.27861901
Monoisotopic Mass417.27861901
Topological Polar Surface Area65 Ų
Heavy Atom Count30
Formal Charge0
Complexity848
Isotope Atom Count6
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
sc-219010N-Acetyl Norgestimate-d6
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ESS0087-0117-Desacetyl Norgestimate-N-acetate-D6 (major)
AR-H07624-01N-Acetyl Homotaurine-d6
sc-219007N-Acetyl Amonafide-d6
TRC-A172162-10MGN-Acetyl Daclatasvir-d6
AR-C03911-01N-Acetyl-S-3-Hydroxypropylcysteine-d6
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