| SpectraBase Compound ID | BK9BHUNuw73 |
|---|---|
| InChI | InChI=1S/C29H42O2/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/h7-9,11,18-20,23,27-28H,10,12-17H2,1-6H3/b8-7+/t19-,20+,23-,27+,28-,29+/m0/s1 |
| InChIKey | VRCUACNUYFJWNN-RIWFWMEYSA-N |
| Mol Weight | 422.7 g/mol |
| Molecular Formula | C29H42O2 |
| Exact Mass | 422.318481 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | De2eWZSG0t3 |
|---|---|
| Name | Neoergosterol, acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 422.318480590 u |
| Formula | C29H42O2 |
| InChI | InChI=1S/C29H42O2/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/h7-9,11,18-20,23,27-28H,10,12-17H2,1-6H3/b8-7+/t19-,20+,23-,27+,28-,29+/m0/s1 |
| InChIKey | VRCUACNUYFJWNN-RIWFWMEYSA-N |
| Molecular Weight | 422.653 g/mol |
| SMILES | [C@]1(CCC=2C(C1)=CC=C1C2CC[C@]2([C@]1(CC[C@@]2([C@@](\C=C\[C@](C)(C(C)C)[H])(C)[H])[H])[H])C)(OC(C)=O)[H] |