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17β-Estradiol-13C3

CAT: 0804-HY-141907SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-141907SSize:1 mg
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Description
17β-Estradiol-13C3 is the 13C labeled 17β-Estradiol[1].
CAS Number
1261254-48-1
UNSPSC
12352005
Hazard Statement
H351, H360, H362
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/17β-estradiol-13c3.html
Purity
98.1
Solubility
10 mM in DMSO
Smiles
C[C@@]12[C@](CC[C@@H]2O)([H])[C@@]3([H])[C@@](CC1)([H])C4=C[13CH]=[13C](O)[13CH]=C4CC3
Molecular Formula
C15 13C3H24O2
Molecular Weight
275.36
Precautions
H351, H360, H362
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
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

(17beta)-(2,3,4-~13~C_3_)Estra-1,3,5(10)-triene-3,17-diol
CAS Number1261254-48-1
PubChem CID71310840
IUPAC Name(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC18H24O2
Molecular Weight275.36
XLogP4
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count20
Formal Charge0
Complexity382
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=[13CH][13C](=[13CH]4)O
InChI
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1/i3+1,10+1,12+1
InChIKey
VOXZDWNPVJITMN-CLMZCXLCSA-N
Chemical Structure
2D Structure
2D structure of (17beta)-(2,3,4-~13~C_3_)Estra-1,3,5(10)-triene-3,17-diol
CAS: 1261254-48-1
CID: 71310840
Formula: C18H24O2
MW: 275.36
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight275.36
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass275.18769451
Monoisotopic Mass275.18769451
Topological Polar Surface Area40.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity382
Isotope Atom Count3
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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sc-297977A17β-Estradiol-2,3,4-13C3
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