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Cholesteryl 3-cyclohexylbutyrate

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Cholesteryl 3-cyclohexylbutyrate
SpectraBase Compound ID AvYMi19v82p
InChI InChI=1S/C37H62O2/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-29-24-30(19-21-36(29,5)34(31)20-22-37(32,33)6)39-35(38)23-27(4)28-13-8-7-9-14-28/h15,25-28,30-34H,7-14,16-24H2,1-6H3
InChIKey ZPSQQLWRCANTQO-UHFFFAOYSA-N
Mol Weight 538.9 g/mol
Molecular Formula C37H62O2
Exact Mass 538.474981 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 50uIO10kgjM
Name Cholesteryl 3-cyclohexylbutyrate
Comments Computed using HOSE algorithm
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Exact Mass 538.474981234 u
Formula C37H62O2
InChI InChI=1S/C37H62O2/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-29-24-30(19-21-36(29,5)34(31)20-22-37(32,33)6)39-35(38)23-27(4)28-13-8-7-9-14-28/h15,25-28,30-34H,7-14,16-24H2,1-6H3
InChIKey ZPSQQLWRCANTQO-UHFFFAOYSA-N
Molecular Weight 538.901 g/mol
SMILES C1(CCC2(C(C1)=CCC1C2CCC2(C1CCC2C(C)CCCC(C)C)C)C)OC(CC(C)C1CCCCC1)=O