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Ethynyl Estradiol 17-Beta-D-Glucuronide

CAT: 0572-TRC-E685110-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E685110-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
75803-39-3
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)C#C
Molecular Formula
C26 H32 O8
Molecular Weight
472.53
InChI
InChI=1S/C26H32O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,5,7,12,16-22,24,27-30H,4,6,8-11H2,2H3,(H,31,32)/t16-,17-,18+,19+,20+,21-,22+,24+,25+,26+/m1/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Ethynyl estradiol 17-b-D-glucuronide
CAS Number75803-39-3
PubChem CID90475920
IUPAC Name(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC26H32O8
Molecular Weight472.5
XLogP2.3
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity853
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)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/C26H32O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,5,7,12,16-22,24,27-30H,4,6,8-11H2,2H3,(H,31,32)/t16-,17-,18+,19+,20+,21-,22+,24+,25+,26+/m1/s1
InChIKey
SQQXJBRONRGLRT-LPVANVSSSA-N
Chemical Structure
2D Structure
2D structure of Ethynyl estradiol 17-b-D-glucuronide
CAS: 75803-39-3
CID: 90475920
Formula: C26H32O8
MW: 472.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.5
XLogP32.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass472.20971797
Monoisotopic Mass472.20971797
Topological Polar Surface Area137 Ų
Heavy Atom Count34
Formal Charge0
Complexity853
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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MBS6081718-01Ethynyl Estradiol 17-beta-D-Glucuronide
TSW-00730-01Ethynyl estradiol 17-β-D-glucuronide
ME16722-01Ethynyl estradiol 17-b-D-glucuronide
MBS6109417-01Ethynyl Estradiol 17-beta-D-Glucuronide Methyl Ester
MBS6025229-01Ethynyl Estradiol 3-beta-D-Glucuronide
011345Ethynyl Estradiol 17-β-D-Glucuronide Methyl Ester
MBS5797938Ethynyl Estradiol 3-beta-D-Glucuronide (hydrate)
sc-207671Ethynyl Estradiol 3-β-D-Glucuronide
ME16723-01Ethynyl estradiol 3-b-D-glucuronide
GTR19191029Ethynyl Estradiol 3-β-D-Glucuronide (hydrate)

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