Estriol-16beta-D-glucopyranosiduronic acid

• CAS: 1852-50-2
• Catalog Number: ACM1852502
• Category: Other Products
• Molecular Weight: 464.51
• Molecular Formula: C24H32O9
• Synonyms: 16-Glucuronide-estriol
• 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
• Canonical SMILES: CC12CCC3C(C1CC(C2O)OC4C(C(C(C(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
• InChI Key: FQYGGFDZJFIDPU-JRSYHJKYSA-N
• Boiling Point: 738.3±60.0 °C
• Density: 1.51±0.1 g/cm³
• Appearance: Solid
• Storage: -20 °C
• Complexity: 747
• Exact Mass: 464.20463259
• Isomeric 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
• Monoisotopic Mass: 464.20463259
• pKa: 2.82±0.70(Predicted)
• Topological Polar Surface Area: 157 Ų