Product Name
Estriol-16beta-D-glucopyranosiduronic acid
Category
Heterocyclic Organic Compound
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
Molecular Formula
C24H32O9
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
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
Topological Polar Surface Area
157 Ų
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![[2r,4r,(-)]-2,4-Dimethylheptanoic acid methyl ester](https://resource.alfa-chemistry.com/structure/18524-86-2.gif)
![2-[(1R)-1-(2,4,5-Trimethoxyphenyl)-2-propenyl]phenol](https://resource.alfa-chemistry.com/structure/18525-14-9.gif)
