| SpectraBase Compound ID | 66EzpkG4sco |
|---|---|
| InChI | InChI=1S/C27H42O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7-8,17,19-24H,6,9-16H2,1-5H3/t17-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | ZUXCJTMUJNGXDG-VCRDOGAPSA-N |
| Mol Weight | 430.6 g/mol |
| Molecular Formula | C27H42O4 |
| Exact Mass | 430.30831 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DkdvrdMXwnL |
|---|---|
| Name | 3Alpha-hydroxy-5beta-chol-6-en-24-oic acid, methyl ester, acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 430.308309828 u |
| Formula | C27H42O4 |
| InChI | InChI=1S/C27H42O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7-8,17,19-24H,6,9-16H2,1-5H3/t17-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | ZUXCJTMUJNGXDG-VCRDOGAPSA-N |
| Molecular Weight | 430.629 g/mol |
| SMILES | C1[C@@]2([C@]3(CC[C@@]4([C@](CC[C@]4([C@@]3(C=C[C@@]2(C[C@@](C1)(OC(C)=O)[H])[H])[H])[H])([C@@](CCC(=O)OC)(C)[H])[H])C)[H])C |