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4-Hydroxy Estrone-d4

CAT: 0572-TRC-H941952-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H941952-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
81586-98-3
Synonyms
Estra-1,3,5(10)-trien-17-one-1,2,16,16-d4, 3,4-dihydroxy-; 3,4-Dihydroxyestra-1,3,5(10)-trien-17-one-1,2,16,16-d4; 4-Hydroxyestrone-(1,2,16,16-D4); 4-Hydroxy Estrone-d4
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c2[C@H]3CC[C@@]4(C)[C@@H](CC([2H])([2H])C4=O)[C@@H]3CCc2c(O)c1O
Molecular Formula
C18 2H4 H18 O3
Molecular Weight
290.39
InChI
InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1/i4D,6D,7D2
Additionnal Information
IUPAC name: (8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3,4-dihydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Hydroxy Estrone-d4
CAS Number81586-98-3
PubChem CID71749017
IUPAC Name(8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3,4-dihydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
Molecular FormulaC18H22O3
Molecular Weight290.4
XLogP2.8
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count21
Formal Charge0
Complexity448
SMILES
[2H]C1=C(C(=C(C2=C1[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC(C4=O)([2H])[2H])C)O)O)[2H]
InChI
InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1/i4D,6D,7D2
InChIKey
XQZVQQZZOVBNLU-RFZGAVBWSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxy Estrone-d4
CAS: 81586-98-3
CID: 71749017
Formula: C18H22O3
MW: 290.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight290.4
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass290.182001543
Monoisotopic Mass290.182001543
Topological Polar Surface Area57.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity448
Isotope Atom Count4
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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FH23996-016a-Hydroxy estrone
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sc-4902216β-Hydroxy Estrone
MBS6100086-0116alpha-Hydroxy Estrone
sc-4902206α-Hydroxy Estrone

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