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Cholestan-3,22,26-triol triacetate

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Cholestan-3,22,26-triol triacetate
SpectraBase Compound ID 1iZKf3gscVL
InChI InChI=1S/C33H54O6/c1-20(19-37-22(3)34)8-13-31(39-24(5)36)21(2)28-11-12-29-27-10-9-25-18-26(38-23(4)35)14-16-32(25,6)30(27)15-17-33(28,29)7/h20-21,25-31H,8-19H2,1-7H3
InChIKey MJVXCGDGQYUIPI-UHFFFAOYSA-N
Mol Weight 546.8 g/mol
Molecular Formula C33H54O6
Exact Mass 546.392039 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HVF4PiEmAOS
Name Cholestan-3,22,26-triol triacetate
Comments Computed using HOSE algorithm
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Exact Mass 546.392039453 u
Formula C33H54O6
InChI InChI=1S/C33H54O6/c1-20(19-37-22(3)34)8-13-31(39-24(5)36)21(2)28-11-12-29-27-10-9-25-18-26(38-23(4)35)14-16-32(25,6)30(27)15-17-33(28,29)7/h20-21,25-31H,8-19H2,1-7H3
InChIKey MJVXCGDGQYUIPI-UHFFFAOYSA-N
Molecular Weight 546.789 g/mol
SMILES C1(CCC2(C(C1)CCC1C2CCC2(C1CCC2C(C)C(CCC(COC(=O)C)C)OC(=O)C)C)C)OC(C)=O