| SpectraBase Compound ID | E8rICKliQIL |
|---|---|
| InChI | InChI=1S/C27H44O7/c1-15(6-9-23(30)32-4)18-7-8-19-24-20(14-22(29)27(18,19)3)26(2)11-10-17(34-25(31)33-5)12-16(26)13-21(24)28/h15-22,24,28-29H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 |
| InChIKey | RFZCMKPXTUDQSE-ZESNAWOTSA-N |
| Mol Weight | 480.6 g/mol |
| Molecular Formula | C27H44O7 |
| Exact Mass | 480.308704 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6lQMroEuYNn |
|---|---|
| Name | Cholic acid, methyl ester, 3-(methyl carbonate) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 480.308703750 u |
| Formula | C27H44O7 |
| InChI | InChI=1S/C27H44O7/c1-15(6-9-23(30)32-4)18-7-8-19-24-20(14-22(29)27(18,19)3)26(2)11-10-17(34-25(31)33-5)12-16(26)13-21(24)28/h15-22,24,28-29H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1 |
| InChIKey | RFZCMKPXTUDQSE-ZESNAWOTSA-N |
| Molecular Weight | 480.642 g/mol |
| SMILES | O[C@]1([C@]2([C@@]3(CC[C@@]([C@]3([C@](C[C@@]2([C@]2(CC[C@](C[C@]2(C1)[H])(OC(OC)=O)[H])C)[H])(O)[H])C)([C@@](CCC(OC)=O)(C)[H])[H])[H])[H])[H] |