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6alpha-Hydroxyestradiol

CAT: 1596-AR-E02614-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E02614-06Size:250 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1229-24-9
Synonyms
6?-Hydroxy 17?-Estradiol; (6?,17?) -Estra-1,3,5 (10) -triene-3,6,17-triol; Estra-1,3,5 (10) -triene-3,6?,17?-triol; 6?-Hydroxyestradiol; E 2540; Estradiol 6alpha-Hydroxy Impurity
Molecular Formula
C18H24O3
Molecular Weight
288.39
API Name
Estradiol

Chemical Information

6alpha-Hydroxyestradiol

6alpha-hydroxy-17beta-estradiol is a 4-hydroxy steroid that consists of 17beta-estradiol bearing an additional 6alpha-hydroxy substituent. It is functionally related to a 17beta-estradiol.

CAS Number1229-24-9
PubChem CID5284655
IUPAC Name(6S,8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
Molecular FormulaC18H24O3
Molecular Weight288.4
XLogP2.7
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count21
Formal Charge0
Complexity411
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@@H](C4=C3C=CC(=C4)O)O
InChI
InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16+,17+,18+/m1/s1
InChIKey
QZZRQURPSRWTLG-WOVZSMEKSA-N
Chemical Structure
2D Structure
2D structure of 6alpha-Hydroxyestradiol
CAS: 1229-24-9
CID: 5284655
Formula: C18H24O3
MW: 288.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight288.4
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass288.17254462
Monoisotopic Mass288.17254462
Topological Polar Surface Area60.7 Ų
Heavy Atom Count21
Formal Charge0
Complexity411
Isotope Atom Count0
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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