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7-Dehydrocholesterol isocaproate

View entire compound with spectra: 1 NMR, and 1 FTIR

7-Dehydrocholesterol isocaproate
SpectraBase Compound ID BVZHFusz58t
InChI InChI=1S/C33H56O2/c1-22(2)9-8-10-24(5)28-14-15-29-27-13-12-25-21-26(35-31(34)16-11-23(3)4)17-19-32(25,6)30(27)18-20-33(28,29)7/h13,22-26,28-30H,8-12,14-21H2,1-7H3
InChIKey WGTXNVHYIZUCTI-UHFFFAOYSA-N
Mol Weight 484.8 g/mol
Molecular Formula C33H56O2
Exact Mass 484.428031 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1GFkClhM4Mv
Name 7-Dehydrocholesterol isocaproate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 484.428031041 u
Formula C33H56O2
InChI InChI=1S/C33H56O2/c1-22(2)9-8-10-24(5)28-14-15-29-27-13-12-25-21-26(35-31(34)16-11-23(3)4)17-19-32(25,6)30(27)18-20-33(28,29)7/h13,22-26,28-30H,8-12,14-21H2,1-7H3
InChIKey WGTXNVHYIZUCTI-UHFFFAOYSA-N
Molecular Weight 484.809 g/mol
SMILES C1(CCC2(C(C1)CC=C1C2CCC2(C1CCC2C(C)CCCC(C)C)C)C)OC(=O)CCC(C)C