17-Oxoestra-1,3,5(10)-Trien-3-Yl-beta-D-Glucopyranosiduronic Acid
[CAS# 2479-90-5]

Identification

• Name: 17-Oxoestra-1,3,5(10)-Trien-3-Yl-beta-D-Glucopyranosiduronic Acid
• Synonyms: (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[[(8R,9S,13S,14S)-13-Methyl-17-Oxo-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[[(8R,9S,13S,14S)-13-Methyl-17-Oxo-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[[(8R,9S,13S,14S)-17-Keto-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₂₄H₃₀O₈
• Molecular Weight: 446.50
• CAS Registry Number: 2479-90-5
• SMILES: [C@H]25[C@H]1[C@@](C(=O)CC1)(CC[C@@H]2C4=CC=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)C=C4CC5)C
• InChI: 1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1
• InChIKey: FJAZVHYPASAQKM-JBAURARKSA-N

Properties

• Density: 1.42g/cm³ (Cal.)
• Boiling point: 703.773°C at 760 mmHg (Cal.)
• Flash point: 242.891°C (Cal.)

References

• (1): C. M. Smales, L. F. Blackwell, J. M. Waters and A. K. Burrell. An Estrone-Glucuronide Conjugate, Acta Cryst. (1997). C53, 1082-1084