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Methyl 3.alpha.-Benzoyloxy-12-keto-5.beta.-cholan-24-oate
SpectraBase Compound ID 59xgwTcyS5T
InChI InChI=1S/C32H44O5/c1-20(10-15-29(34)36-4)25-13-14-26-24-12-11-22-18-23(37-30(35)21-8-6-5-7-9-21)16-17-31(22,2)27(24)19-28(33)32(25,26)3/h5-9,20,22-27H,10-19H2,1-4H3/t20?,22-,23-,24+,25-,26+,27+,31+,32-/m1/s1
InChIKey IHSLYRNKWRVRNA-LQGFWETESA-N
Mol Weight 508.7 g/mol
Molecular Formula C32H44O5
Exact Mass 508.318875 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6CytOHj4wHq
Name Methyl 3.alpha.-Benzoyloxy-12-keto-5.beta.-cholan-24-oate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C32H44O5
InChI InChI=1S/C32H44O5/c1-20(10-15-29(34)36-4)25-13-14-26-24-12-11-22-18-23(37-30(35)21-8-6-5-7-9-21)16-17-31(22,2)27(24)19-28(33)32(25,26)3/h5-9,20,22-27H,10-19H2,1-4H3/t20?,22-,23-,24+,25-,26+,27+,31+,32-/m1/s1
InChIKey IHSLYRNKWRVRNA-LQGFWETESA-N
Molecular Weight 508.699 g/mol
SMILES [C@@]12([C@]([C@@]3(CC[C@]4([C@@]([C@]3(CC2=O)[H])(CC[C@@](OC(=O)c2ccccc2)(C4)[H])C)[H])[H])(CC[C@@]1(C(CCC(=O)OC)C)[H])[H])C
SPLASH splash10-001r-0094030000-364c8a44fba406cfd8bd
Source of Spectrum F-54-11919-23
Synonyms (3alpha,5beta)-24-methoxy-12,24-dioxocholan-3-yl benzoate Methyl 3.alpha.-Benzyloxy-12-keto-5.beta.-cholan-24-oate
Wiley ID 809047