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3.beta.-Hydroxyetiocholanic acid

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3.beta.-Hydroxyetiocholanic acid
SpectraBase Compound ID 6RfqqvX5Jby
InChI InChI=1S/C20H32O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h12-17,21H,3-11H2,1-2H3,(H,22,23)
InChIKey KAYYIYDHRSEWHR-UHFFFAOYSA-N
Mol Weight 320.5 g/mol
Molecular Formula C20H32O3
Exact Mass 320.235145 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID F2hoF6EIN27
Name 3.beta.-Hydroxyetiocholanic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 320.235144887 u
Formula C20H32O3
InChI InChI=1S/C20H32O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h12-17,21H,3-11H2,1-2H3,(H,22,23)
InChIKey KAYYIYDHRSEWHR-UHFFFAOYSA-N
Molecular Weight 320.473 g/mol
SMILES [C@]1(CC[C@]2(C(C1)CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2(C(O)=O)[H])[H])C)[H])[H])C)(O)[H]