| SpectraBase Compound ID | 193tjLO3oz6 |
|---|---|
| InChI | InChI=1S/C29H44O2/c1-18(2)19(3)7-8-20(4)27-13-14-28-26-11-9-22-17-23(31-21(5)30)10-12-24(22)25(26)15-16-29(27,28)6/h9,11,18-20,23,27-28H,7-8,10,12-17H2,1-6H3/t19-,20+,23-,27+,28-,29+/m0/s1 |
| InChIKey | KREGYMYHIDTTHK-CGSRURIWSA-N |
| Mol Weight | 424.7 g/mol |
| Molecular Formula | C29H44O2 |
| Exact Mass | 424.334131 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HNG4d2LFePS |
|---|---|
| Name | Dihydroneoergosterol acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 424.334130655 u |
| Formula | C29H44O2 |
| InChI | InChI=1S/C29H44O2/c1-18(2)19(3)7-8-20(4)27-13-14-28-26-11-9-22-17-23(31-21(5)30)10-12-24(22)25(26)15-16-29(27,28)6/h9,11,18-20,23,27-28H,7-8,10,12-17H2,1-6H3/t19-,20+,23-,27+,28-,29+/m0/s1 |
| InChIKey | KREGYMYHIDTTHK-CGSRURIWSA-N |
| Molecular Weight | 424.669 g/mol |
| SMILES | CC(C)[C@@](C)(CC[C@@](C)([C@]1(CC[C@@]2([C@]1(C)CCC1=C2C=CC=2C[C@@](OC(=O)C)(CCC12)[H])[H])[H])[H])[H] |