| SpectraBase Compound ID | GLVO2PrN3Zk |
|---|---|
| InChI | InChI=1S/C31H52O3/c1-18(2)19(3)17-28(33)20(4)24-11-12-26-23-9-10-25-21(5)29(34-22(6)32)14-16-31(25,8)27(23)13-15-30(24,26)7/h18-21,23-27,29H,9-17H2,1-8H3/t19-,20-,21-,23-,24+,25?,26-,27-,29-,30+,31-/m0/s1 |
| InChIKey | QMIRMPFFLQYEED-VPWKNOTNSA-N |
| Mol Weight | 472.8 g/mol |
| Molecular Formula | C31H52O3 |
| Exact Mass | 472.391646 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | e4Sgccb1nt |
|---|---|
| Name | (24S)-3.beta.-Acetoxy-4.alpha.-methylergostan-22-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 472.391645531 u |
| Formula | C31H52O3 |
| InChI | InChI=1S/C31H52O3/c1-18(2)19(3)17-28(33)20(4)24-11-12-26-23-9-10-25-21(5)29(34-22(6)32)14-16-31(25,8)27(23)13-15-30(24,26)7/h18-21,23-27,29H,9-17H2,1-8H3/t19-,20-,21-,23-,24+,25?,26-,27-,29-,30+,31-/m0/s1 |
| InChIKey | QMIRMPFFLQYEED-VPWKNOTNSA-N |
| Molecular Weight | 472.754 g/mol |
| SMILES | [C@@]12([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](C(C[C@@](C(C)C)(C)[H])=O)(C)[H])[H])[H])([H])CCC2[C@](C)([C@](CC1)(OC(=O)C)[H])[H])[H])C |