Estriol 3-Sulfate 16-Glucuronide
[CAS# 4661-65-8]

Identification

• Name: Estriol 3-Sulfate 16-Glucuronide
• Synonyms: (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-17-Hydroxy-13-Methyl-3-Sulfooxy-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-16-Yl]Oxy]Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-17-Hydroxy-13-Methyl-3-Sulfooxy-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-16-Yl]Oxy]-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-17-Hydroxy-13-Methyl-3-Sulfoxy-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-16-Yl]Oxy]Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₂₄H₃₂O₁₂S
• Molecular Weight: 544.57
• CAS Registry Number: 4661-65-8
• SMILES: [C@@H]23CCC1=C(C=CC(=C1)O[S](=O)(=O)O)[C@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)OC5[C@H](O)[C@@H](O)[C@H](O)[C@H](O5)C(=O)O)C
• InChI: 1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1
• InChIKey: ATNWFRGUDKUYOG-SUPAOECSSA-N

Properties

• Density: 1.639g/cm³ (Cal.)