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Estradiol 17-O-β-D-glucuronide

CAT: 0862-GC7268-10mgSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0862-GC7268-10mgSize:10 mg
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CAS Number
1806-98-0
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Chemical Information

Estradiol 17beta-glucuronide

17beta-estradiol 17-glucosiduronic acid is a steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 17 via a glycosidic linkage. It is a steroid glucosiduronic acid and a 3-hydroxy steroid. It is functionally related to a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 17-glucosiduronate.

CAS Number1806-98-0
PubChem CID5281887
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
Molecular FormulaC24H32O8
Molecular Weight448.5
XLogP2.7
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity716
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O
InChI
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
InChIKey
MTKNDAQYHASLID-QXYWQCSFSA-N
Chemical Structure
2D Structure
2D structure of Estradiol 17beta-glucuronide
CAS: 1806-98-0
CID: 5281887
Formula: C24H32O8
MW: 448.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.5
XLogP32.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass448.20971797
Monoisotopic Mass448.20971797
Topological Polar Surface Area137 Ų
Heavy Atom Count32
Formal Charge0
Complexity716
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
BICL2226-01Estradiol 17-O-ß-D-glucuronide
BAA80698-0117β-Estradiol 17β-D-glucuronide
HY-W353102Estradiol 17- (β-D-Glucuronide)
BICL2217-01Estradiol 17-O-ß-D-glucuronide, sodium salt
412257-0117β-Estradiol- (O-methyl) 3-β-D-Glucuronide-O-acetate
412259-0117β-Estradiol-d3 17β-D-Glucuronide
HY-129987-01Estradiol 17- (β-D-Glucuronide) (sodium)
sc-207670Ethynyl Estradiol 17-β-D-Glucuronide
QAA27030-0117β-Estradiol 3-β-D-glucuronide
BICL2230-01Estradiol 3-O-ß-D-glucuronide

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