(16alpha,17beta)-Estra-1,3,5(10)-Triene-3,16,17-Triol Tris(Hydrogen Sulfate)
[CAS# 17181-21-4]

Identification

• Name: (16alpha,17beta)-Estra-1,3,5(10)-Triene-3,16,17-Triol Tris(Hydrogen Sulfate)
• Synonyms: [(8R,9S,13S,14S,16R,17R)-13-Methyl-3,16-Disulfoxy-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-17-Yl] Hydrogen Sulfate; Estra-1,3,5(10)-Triene-3,16,17-Triol, Tris(Hydrogen Sulfate), (16Alpha,17Beta)-; Estriol-3,16,17-Trisulfate
• Molecular Formula: C₁₈H₂₄O₁₂S₃
• Molecular Weight: 528.56
• CAS Registry Number: 17181-21-4
• 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[S](=O)(=O)O)O[S](=O)(=O)O)C
• InChI: 1S/C18H24O12S3/c1-18-7-6-13-12-5-3-11(28-31(19,20)21)8-10(12)2-4-14(13)15(18)9-16(29-32(22,23)24)17(18)30-33(25,26)27/h3,5,8,13-17H,2,4,6-7,9H2,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27)/t13-,14-,15+,16-,17+,18+/m1/s1
• InChIKey: NRSXTVORYUECDJ-ZXXIGWHRSA-N

Properties

• Density: 1.758g/cm³ (Cal.)