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5Beta-pregnane-3alpha,6alpha,20BETA,21-tetrol

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5Beta-pregnane-3alpha,6alpha,20BETA,21-tetrol
SpectraBase Compound ID J9h9rODcAGC
InChI InChI=1S/C21H36O4/c1-20-8-6-15-13(14(20)3-4-16(20)19(25)11-22)10-18(24)17-9-12(23)5-7-21(15,17)2/h12-19,22-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16-,17+,18+,19-,20+,21-/m1/s1
InChIKey RJDYIPZGCOQSMW-LXIRAYIGSA-N
Mol Weight 352.5 g/mol
Molecular Formula C21H36O4
Exact Mass 352.26136 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GFK3HkEFD0l
Name 5Beta-pregnane-3alpha,6alpha,20BETA,21-tetrol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 352.261359635 u
Formula C21H36O4
InChI InChI=1S/C21H36O4/c1-20-8-6-15-13(14(20)3-4-16(20)19(25)11-22)10-18(24)17-9-12(23)5-7-21(15,17)2/h12-19,22-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16-,17+,18+,19-,20+,21-/m1/s1
InChIKey RJDYIPZGCOQSMW-LXIRAYIGSA-N
SMILES O[C@@]1([C@@]2(C[C@@](CC[C@@]2([C@]2(CC[C@@]3([C@@]([C@@](CO)(O)[H])(CC[C@]3([C@@]2(C1)[H])[H])[H])C)[H])C)(O)[H])[H])[H]