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Methyl 7.alpha.-methoxy-3,3-ethylenedioxy-5.beta.-cholanoate

View entire compound with spectra: 1 NMR

Methyl 7.alpha.-methoxy-3,3-ethylenedioxy-5.beta.-cholanoate
SpectraBase Compound ID 1QY2qc1GXIc
InChI InChI=1S/C28H46O5/c1-18(6-9-24(29)31-5)20-7-8-21-25-22(10-11-27(20,21)3)26(2)12-13-28(32-14-15-33-28)17-19(26)16-23(25)30-4/h18-23,25H,6-17H2,1-5H3
InChIKey VOJRZUKVBBQEEE-UHFFFAOYSA-N
Mol Weight 462.7 g/mol
Molecular Formula C28H46O5
Exact Mass 462.334525 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5rYYo34KcXS
Name Methyl 7.alpha.-methoxy-3,3-ethylenedioxy-5.beta.-cholanoate
Comments Computed using HOSE algorithm
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Exact Mass 462.334524576 u
Formula C28H46O5
InChI InChI=1S/C28H46O5/c1-18(6-9-24(29)31-5)20-7-8-21-25-22(10-11-27(20,21)3)26(2)12-13-28(32-14-15-33-28)17-19(26)16-23(25)30-4/h18-23,25H,6-17H2,1-5H3
InChIKey VOJRZUKVBBQEEE-UHFFFAOYSA-N
Molecular Weight 462.671 g/mol
SMILES C12(CCC3(C(C2)CC(C2C3CCC3(C2CCC3C(CCC(OC)=O)C)C)OC)C)OCCO1