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4-Methoxy-d3 17b-estradiol

CAT: 0804-HY-W740121Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W740121Size:1 mg
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Description
4-Methoxy-d3 17b-estradiol is the deuterium labeled 4-Methoxyestradiol. 4-Methoxyestradiol is methoxylestradiol that induces oxidative DNA damage in human lung epithelial cells. 4-Methoxyestradiol also elevates ROS and SOD activities in H1355 cells[1].
CAS Number
1334143-12-2
UNSPSC
12352005
Target
Reactive Oxygen Species (ROS)
Related Pathways
Immunology/Inflammation; Metabolic Enzyme/Protease; NF-κB
Field of Research
Cancer
Smiles
OC1=C(C2=C(C=C1)[C@@]([H])(CC[C@]3([C@]4(CC[C@@H]3O)[H])C)[C@@]4([H])CC2)OC([2H])([2H])[2H]
Molecular Formula
C19H23D3O3
Molecular Weight
305.43
References & Citations
[1]Yahsin Cheng, et al. 4-Methoxyestradiol-induced oxidative injuries in human lung epithelial cells. Toxicol Appl Pharmacol. 2007 May 1;220 (3) :271-7.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

(8R,9S,13S,14S,17S)-13-methyl-4-(trideuteriomethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CAS Number1334143-12-2
PubChem CID131668204
IUPAC Name(8R,9S,13S,14S,17S)-13-methyl-4-(trideuteriomethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC19H26O3
Molecular Weight305.4
XLogP4
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity425
SMILES
[2H]C([2H])([2H])OC1=C(C=CC2=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O
InChI
InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1/i2D3
InChIKey
BCWZIZLVBYHFES-DXWICUSKSA-N
Chemical Structure
2D Structure
2D structure of (8R,9S,13S,14S,17S)-13-methyl-4-(trideuteriomethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CAS: 1334143-12-2
CID: 131668204
Formula: C19H26O3
MW: 305.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight305.4
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass305.20702492
Monoisotopic Mass305.20702492
Topological Polar Surface Area49.7 Ų
Heavy Atom Count22
Formal Charge0
Complexity425
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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FM25169-014-Methoxy 17b-estradiol
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