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

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Pregnan-3.alpha.-ol-20-one, isovalerate
SpectraBase Compound ID 8R1btEyJxQX
InChI InChI=1S/C26H42O3/c1-16(2)14-24(28)29-19-10-12-25(4)18(15-19)6-7-20-22-9-8-21(17(3)27)26(22,5)13-11-23(20)25/h16,18-23H,6-15H2,1-5H3
InChIKey QDZKDLAWYCLFEH-UHFFFAOYSA-N
Mol Weight 402.6 g/mol
Molecular Formula C26H42O3
Exact Mass 402.313395 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1cMfdfaiEwI
Name Pregnan-3.alpha.-ol-20-one, isovalerate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 402.313395209 u
Formula C26H42O3
InChI InChI=1S/C26H42O3/c1-16(2)14-24(28)29-19-10-12-25(4)18(15-19)6-7-20-22-9-8-21(17(3)27)26(22,5)13-11-23(20)25/h16,18-23H,6-15H2,1-5H3
InChIKey QDZKDLAWYCLFEH-UHFFFAOYSA-N
Molecular Weight 402.619 g/mol
SMILES C1CC2(C(CC1OC(CC(C)C)=O)CCC1C2CCC2(C1CCC2C(=O)C)C)C