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7-Hydroxycholesteryl isocaproate

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

7-Hydroxycholesteryl isocaproate
SpectraBase Compound ID JMgl2VYXhaw
InChI InChI=1S/C33H56O3/c1-21(2)9-8-10-23(5)26-12-13-27-31-28(16-18-33(26,27)7)32(6)17-15-25(19-24(32)20-29(31)34)36-30(35)14-11-22(3)4/h20-23,25-29,31,34H,8-19H2,1-7H3
InChIKey ALUDMRNWABIPHX-UHFFFAOYSA-N
Mol Weight 500.8 g/mol
Molecular Formula C33H56O3
Exact Mass 500.422946 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8NlVp3qMejZ
Name 7-Hydroxycholesteryl isocaproate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 500.422945660 u
Formula C33H56O3
InChI InChI=1S/C33H56O3/c1-21(2)9-8-10-23(5)26-12-13-27-31-28(16-18-33(26,27)7)32(6)17-15-25(19-24(32)20-29(31)34)36-30(35)14-11-22(3)4/h20-23,25-29,31,34H,8-19H2,1-7H3
InChIKey ALUDMRNWABIPHX-UHFFFAOYSA-N
Molecular Weight 500.808 g/mol
SMILES C1(CCC2(C(C1)=CC(C1C2CCC2(C1CCC2C(CCCC(C)C)C)C)O)C)OC(=O)CCC(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.951551