(3beta,5alpha,20S)-Pregnane-3,20-Diyl Bis(Hydrogen Sulfate)
[CAS# 27935-53-1]

Identification

• Name: (3beta,5alpha,20S)-Pregnane-3,20-Diyl Bis(Hydrogen Sulfate)
• Synonyms: 5α-Pregnane-3β,20α-diol 3,20-disulfate; 5α-Pregnane-3β,20β-diol 3,20-disulphate
• Molecular Formula: C₂₁H₃₆O₈S₂
• Molecular Weight: 480.64
• CAS Registry Number: 27935-53-1
• SMILES: O=S(=O)(O)O[C@H]4CC[C@]3([C@@H](CC[C@H]2[C@@H]1CC[C@@H]([C@@]1(C)CC[C@@H]23)[C@@H](OS(=O)(=O)O)C)C4)C
• InChI: 1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/t13-,14-,15-,16-,17+,18-,19-,20-,21+/m0/s1
• InChIKey: LSQGWMYMIHQKSA-ZVPCKFNKSA-N

Properties

• Density: 1.378g/cm³ (Cal.)
• Refractive index: 1.575 (Cal.)