| CAS Number | 14982-12-8 |
| Catalog Number | AG007XWD(AGN-PC-00URMC) |
| Chemical Name | β-Estradiol 3-(β-D-glucuronide) sodium salt |
| IUPAC Name | sodium;3,4,5-trihydroxy-6-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]oxane-2-carboxylic acid |
| InChI | InChI=1S/C24H32O8.Na/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)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); |
| InChI Key | QAAKKUWGHXAGFU-UHFFFAOYSA-N |
| MDL Number | MFCD00056552 |
| Molecular Formula | C24H31NaO8 |
| Molecular Weight | 470.4879 |
| SMILES | O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC=1C=CC=2[C@H]3CC[C@@]4([C@H](CC[C@H]4[C@@H]3CCC2C1)O)C)C(=O)[O-].[Na+] |
| Synonyms | 14982-12-8,
beta-Estradiol 3-(beta-D-glucuronide) sodium salt,
CTK8G3972,
DTXSID00585145,
PUBCHEM_16219308,
1,3,5(10)-Estratriene-3,17|A-diol 3-glucuronide,
3,17|A-Dihydroxy-1,3,5(10)-estratriene 3-glucuronide,
-Estradiol 3-( -D-glucuronide) sodium salt,
|A-Estradiol 3-(|A-D-glucuronide) sodium salt,
|
| Complexity | 716 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 471.199g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 471.502g/mol |
| Monoisotopic Mass | 471.199g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 137A^2 |
| Undefined Atom Stereocenter Count | 10 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number