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6a-Hydroxy estrone

CAT: 0926-FH23996-05Size: 1000 mgDry Ice: NoHazardous: No
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CAT#:0926-FH23996-05Size:1000 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1476-78-4
Synonyms
(6a) -3,6-Dihydroxyestra-1,3,5 (10) -trien-17-one;3,6a-Dihydroxyestra-1,3,5 (10) -trien-17-one;6a-Hydroxyestrone; 6alpha-Hydroxyestro
MDL Number
MFCD03695584
Smiles
C[C@]12CC[C@H]3[C@H] ([C@@H]1CCC2=O) C[C@@H] (C4=C3C=CC (=C4) O) O
Molecular Formula
C18H22O3
Molecular Weight
286.37 g/mol
Controlled
No

Chemical Information

6alpha-Hydroxyestrone

6alpha-hydroxyestrone is a 6alpha-hydroxy steroid that is estrone substituted by an alpha-hydroxy group at position 6. It has a role as a human urinary metabolite. It is a 17-oxo steroid, a secondary alcohol, a 3-hydroxy steroid and a 6alpha-hydroxy steroid. It is functionally related to an estrone.

CAS Number1476-78-4
PubChem CID21122975
IUPAC Name(6S,8R,9S,13S,14S)-3,6-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Molecular FormulaC18H22O3
Molecular Weight286.4
XLogP1.8
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)C[C@@H](C4=C3C=CC(=C4)O)O
InChI
InChI=1S/C18H22O3/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/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16+,18+/m1/s1
InChIKey
HTORTGVWUGQTHQ-WUAUYOTNSA-N
Chemical Structure
2D Structure
2D structure of 6alpha-Hydroxyestrone
CAS: 1476-78-4
CID: 21122975
Formula: C18H22O3
MW: 286.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight286.4
XLogP31.8
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 Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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