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16Alpha-Hydroxy-17Beta-estradiol-2,4-d2

CAT: 0572-TRC-E888961-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E888961-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
53866-32-3
Synonyms
Estriol-(2,4-D2); Estra-1,3,5(10)-triene-2,4-d2-3,16,17-triol, (16α,17β)-; (16α,17β)-Estra-1,3,5(10)-triene-2,4-d2-3,16,17-triol; Estriol-2,4-d2
Hazard Statement
Suspected of causing cancer; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
[2H]c1cc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](O)C[C@H]4[C@@H]3CCc2c([2H])c1O
Molecular Formula
C18 2H2 H22 O3
Molecular Weight
290.39
InChI
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i3D,8D
Additionnal Information
IUPAC name: (8R,9S,13S,14S,16R,17R)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Estriol-d2
CAS Number53866-32-3
PubChem CID59476912
IUPAC Name(8R,9S,13S,14S,16R,17R)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
Molecular FormulaC18H24O3
Molecular Weight290.4
XLogP2.5
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count21
Formal Charge0
Complexity411
SMILES
[2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)O)C)C(=C1O)[2H]
InChI
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i3D,8D
InChIKey
PROQIPRRNZUXQM-JOFMCETISA-N
Chemical Structure
2D Structure
2D structure of Estriol-d2
CAS: 53866-32-3
CID: 59476912
Formula: C18H24O3
MW: 290.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight290.4
XLogP32.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass290.18509812
Monoisotopic Mass290.18509812
Topological Polar Surface Area60.7 Ų
Heavy Atom Count21
Formal Charge0
Complexity411
Isotope Atom Count2
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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