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Pregnan-3.alpha.-ol-20-one, octanoate

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Pregnan-3.alpha.-ol-20-one, octanoate
SpectraBase Compound ID JAmeHLZUU0P
InChI InChI=1S/C29H48O3/c1-5-6-7-8-9-10-27(31)32-22-15-17-28(3)21(19-22)11-12-23-25-14-13-24(20(2)30)29(25,4)18-16-26(23)28/h21-26H,5-19H2,1-4H3
InChIKey MBAYWAZNJUKVHG-UHFFFAOYSA-N
Mol Weight 444.7 g/mol
Molecular Formula C29H48O3
Exact Mass 444.360345 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BA1kQXC9Co2
Name Pregnan-3.alpha.-ol-20-one, octanoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 444.360345403 u
Formula C29H48O3
InChI InChI=1S/C29H48O3/c1-5-6-7-8-9-10-27(31)32-22-15-17-28(3)21(19-22)11-12-23-25-14-13-24(20(2)30)29(25,4)18-16-26(23)28/h21-26H,5-19H2,1-4H3
InChIKey MBAYWAZNJUKVHG-UHFFFAOYSA-N
Molecular Weight 444.700 g/mol
SMILES C1CC2(C(CC1OC(CCCCCCC)=O)CCC1C2CCC2(C1CCC2C(=O)C)C)C