| SpectraBase Compound ID | EQl4WRezmsE |
|---|---|
| InChI | InChI=1S/C28H44O5/c1-6-32-26(30)33-20-13-15-27(3)19(17-20)8-9-21-23-11-10-22(18(2)7-12-25(29)31-5)28(23,4)16-14-24(21)27/h14,18-23H,6-13,15-17H2,1-5H3/t18-,19-,20-,21+,22-,23+,27+,28-/m1/s1 |
| InChIKey | GACRZNJGJCWQRT-QNIZVLHCSA-N |
| Mol Weight | 460.7 g/mol |
| Molecular Formula | C28H44O5 |
| Exact Mass | 460.318875 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2OZ9vqS0HOc |
|---|---|
| Name | 3Alpha-ethoxycarbonyloxy-5beta-chol-9(11)-enoic acid-methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 460.318874512 u |
| Formula | C28H44O5 |
| InChI | InChI=1S/C28H44O5/c1-6-32-26(30)33-20-13-15-27(3)19(17-20)8-9-21-23-11-10-22(18(2)7-12-25(29)31-5)28(23,4)16-14-24(21)27/h14,18-23H,6-13,15-17H2,1-5H3/t18-,19-,20-,21+,22-,23+,27+,28-/m1/s1 |
| InChIKey | GACRZNJGJCWQRT-QNIZVLHCSA-N |
| Molecular Weight | 460.655 g/mol |
| SMILES | C1C[C@]2([C@@](C[C@@]1(OC(OCC)=O)[H])(CC[C@@]1(C2=CC[C@]2([C@]1(CC[C@@]2([C@](C)(CCC(=O)OC)[H])[H])[H])C)[H])[H])C |