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4-Hydroxy Estrone

CAT: 0572-TRC-H941950-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H941950-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3131-23-5
Synonyms
3,4-Dihydroxyestra-1,3,5(10)-trien-17-one; 3,4-Dihydroxy-1,3,5(10)-estratrien-17-one; Estra-1,3,5(10)-trien-17-one, 3,4-dihydroxy-; 3,4-Dihydroxyestra-1,3,5(10)-trien-17-one; 3,4-Dihydroxy-1,3,5(10)-estratrien-17-one; 4-Hydroxyestrone; 4-Hydroxy estrone
Hazard Statement
Suspected of causing cancer
Purity
>95% (HPLC)
Smiles
C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CCC2=O
Molecular Formula
C18 H22 O3
Molecular Weight
286.37
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
Additionnal Information
IUPAC name: (8R,9S,13S,14S)-3,4-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-Hydroxyestrone

4-hydroxyestrone is a 4-hydroxy steroid that is estrone substituted by a hydroxy group at position 4. It has a role as an estrogen, a carcinogenic agent and a human urinary metabolite. It is a phenolic steroid, a 17-oxo steroid, a member of catechols, a 3-hydroxy steroid and a 4-hydroxy steroid. It is functionally related to an estrone.

CAS Number3131-23-5
PubChem CID9971251
IUPAC Name(8R,9S,13S,14S)-3,4-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Molecular FormulaC18H22O3
Molecular Weight286.4
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
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O)O
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
InChIKey
XQZVQQZZOVBNLU-QDTBLXIISA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxyestrone
CAS: 3131-23-5
CID: 9971251
Formula: C18H22O3
MW: 286.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight286.4
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass286.15689456
Monoisotopic Mass286.15689456
Topological Polar Surface Area57.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity448
Isotope Atom Count0
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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