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2-Methoxyestrone-13C, d3

CAT: 0804-HY-113252SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-113252SSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
2-Methoxyestrone-13C, d3 is the 13C- and deuterium labeled 2-Methoxyestrone. 2-Methoxyestrone is a methoxylated catechol estrogen and metabolite of estrone, with a pKa of 10.81.
CAS Number
1217460-84-8
Product Name Alternative
PQQ (disodium salt); Methoxatin (disodium salt)
UNSPSC
12352005
Hazard Statement
H351-H410
Target
Endogenous Metabolite; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Metabolic Disease
Solubility
10 mM in DMSO
Smiles
C[C@@]12[C@](CCC2=O)([H])[C@@]3([H])[C@@](CC1)([H])C4=CC(O[13C]([2H])([2H])[2H])=C(O)C=C4CC3
Molecular Formula
C18 13CH21D3O3
Molecular Weight
304.40
Precautions
P273-P280-P391-P405-P501
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Lewis KM, et al. pKa values of estrone, 17 beta-estradiol and 2-methoxyestrone. Steroids. 1979 Nov;34 (5) :485-99.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

(8R,9S,13S,14S)-3-Hydroxy-2-(113C)methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CAS Number1217460-84-8
PubChem CID71310682
IUPAC Name(8R,9S,13S,14S)-3-hydroxy-2-(113C)methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Molecular FormulaC19H24O3
Molecular Weight301.4
XLogP3.1
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity462
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O[13CH3])O
InChI
InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1/i2+1
InChIKey
WHEUWNKSCXYKBU-IQEHBMMRSA-N
Chemical Structure
2D Structure
2D structure of (8R,9S,13S,14S)-3-Hydroxy-2-(113C)methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CAS: 1217460-84-8
CID: 71310682
Formula: C19H24O3
MW: 301.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight301.4
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass301.17589946
Monoisotopic Mass301.17589946
Topological Polar Surface Area46.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity462
Isotope Atom Count1
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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