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Estriol 16-O-beta-D-Glucuronide

CAT: 0572-TRC-E888965-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E888965-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1852-50-2
Synonyms
(16α,17β)-3,17-Dihydroxyestra-1,3,5(10)-trien-16-yl β-D-Glucopyranosiduronic Acid; 3,17β-Dihydroxyestra-1,3,5(10)-trien-16α-yl β-D-Glucopyranosiduronic Acid; 3,17β-Dihydroxyestra-1,3,5(10)-trien-16α-yl β-D-Glucosiduronic Acid; 16α-(β-D-Glucopyranuronosyloxy)estra-1,3,5(10)-triene-3,17β-diol; Estrane β-D-Glucopyranosiduronic Acid Derivative; Estriol 16-(β-D-Glucuronide); Estriol 16-Glucosiduronate; Estriol 16-Glucuronide; Estriol 16α-(β-D-Glucuronide); Estriol 16α-Glucosiduronate; Estriol 16α-Glucuronide; Estriol 16α-Monoglucuronide; NSC 93823
Hazard Statement
No Data Available
Smiles
[H][C@@]12CCC3=CC(O)=CC=C3[C@]1(CC[C@]4([C@@]2([H])C[C@H]([C@@H]4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(O)=O)O)O)O)C)[H]
Molecular Formula
C24H32O9
Molecular Weight
464.51
InChI
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6R)-6-(((8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-16-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

Estriol 16-glucuronide

Estriol 16-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is estriol in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid, a member of phenols, a 17beta-hydroxy steroid and a 3-hydroxy steroid. It is functionally related to an estriol. It is a conjugate acid of an estriol 16-O-(beta-D-glucuronide)(1-).

CAS Number1852-50-2
PubChem CID122281
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC24H32O9
Molecular Weight464.5
XLogP1.1
Topological Polar Surface Area157
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity747
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[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/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
InChIKey
FQYGGFDZJFIDPU-JRSYHJKYSA-N
Chemical Structure
2D Structure
2D structure of Estriol 16-glucuronide
CAS: 1852-50-2
CID: 122281
Formula: C24H32O9
MW: 464.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.5
XLogP31.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass464.20463259
Monoisotopic Mass464.20463259
Topological Polar Surface Area157 Ų
Heavy Atom Count33
Formal Charge0
Complexity747
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
448491Estriol 16-O-β-D-Glucuronide
448500-01Estriol-d3 16-O-β-D-Glucuronide
T73761-01Estriol 16α- (β-D-glucuronide)
AR-E01947-01Estriol 16-alpha- (beta-D-Glucuronide) -d5
AR-E10469-01Estriol-3-Sulfate-16-beta-D-Glucuronide
RM-E201211-01Estriol 16-Glucuronide
448495Estriol 3-O-Sulfate 16-O-β-D-Glucuronide Disodium Salt
sc-227989Estriol 16α- (β-D-glucuronide) sodium salt
MBS5815838Estriol 16alpha-(beta-D-glucuronide)
448501-01Estriol-d3 3-O-Sulfate 16-O-β-D-Glucuronide Sodium Salt

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