Estriol-17-glucuronide
(2S,3S,4S,5R)-6-[[(8S,9R,13S,14R,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: Estriol-17-glucuronide|Estriol 17-glucuronide|(2S,3S,4S,5R)-6-[[(8S,9R,13S,14R,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid|beta-D-Glucopyranosiduronic acid, (16alpha,17beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-yl|(2S,3S,4S,5R)-6-{[(1R,10S,11R,13R,14R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
| Molecular Formula | C24H32O9 |
|---|---|
| Molecular Weight | 464.20462 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 157.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 3 |
| Exact Mass | 464.20462 |
| Monoisotopic Mass | 464.20462 |
| Heavy Atoms | 33 |
| Complexity | 747.0 |
Chemical Identifiers
| CAS Number | 7219-89-8 |
|---|---|
| SMILES | C[C@]12CC[C@@H]3[C@@H]([C@H]1C[C@H]([C@@H]2OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)CCC5=C3C=CC(=C5)O |
| InChIKey | CZGFLAQOJPXVRV-GITAKMRZSA-N |
Product Overview
Estriol-17-glucuronide (CAS 7219-89-8), with molecular formula C24H32O9 and molecular weight 464.20462 g/mol. IUPAC: (2S,3S,4S,5R)-6-[[(8S,9R,13S,14R,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
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