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5Beta-pregnane-3alpha,12ALPHA,20BETA,21-tetrol

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5Beta-pregnane-3alpha,12ALPHA,20BETA,21-tetrol
SpectraBase Compound ID Lnh6E8LRNSu
InChI InChI=1S/C21H36O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h12-19,22-25H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+/m1/s1
InChIKey MPNKLEBVCINBTK-OZGLULORSA-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 DHF3cBXKsN7
Name 5Beta-pregnane-3alpha,12ALPHA,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/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h12-19,22-25H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+/m1/s1
InChIKey MPNKLEBVCINBTK-OZGLULORSA-N
SMILES O[C@@]1([C@@]2([C@@]([C@@](CO)(O)[H])(CC[C@]2([C@@]2(CC[C@@]3(C[C@@](CC[C@@]3([C@]2(C1)[H])C)(O)[H])[H])[H])[H])[H])C)[H]