17alpha-Ethynylestradiol-17beta-D-Glucopyranosiduronic Acid
[CAS# 75803-39-3]

Identification

• Name: 17alpha-Ethynylestradiol-17beta-D-Glucopyranosiduronic Acid
• Synonyms: (2S,3S,4S,5R,6S)-6-[[(13S)-17-Ethynyl-3-Hydroxy-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-17-Yl]Oxy]-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6S)-6-[[(13S)-17-Ethynyl-3-Hydroxy-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-17-Yl]Oxy]-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6S)-6-[[(13S)-17-Ethynyl-3-Hydroxy-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-17-Yl]Oxy]-3,4,5-Trihydroxy-Oxane-2-Carboxylic Acid
• Molecular Formula: C₂₆H₃₂O₈
• Molecular Weight: 472.53
• CAS Registry Number: 75803-39-3
• SMILES: [C@H]5(OC3(CCC4C2CCC1=C(C=CC(=C1)O)C2CC[C@]34C)C#C)[C@H](O)[C@@H](O)[C@H](O)[C@H](O5)C(=O)O
• InChI: 1S/C26H32O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,5,7,12,16-22,24,27-30H,4,6,8-11H2,2H3,(H,31,32)/t16?,17?,18?,19-,20-,21+,22-,24-,25-,26?/m0/s1
• InChIKey: SQQXJBRONRGLRT-XQQCSVHLSA-N