| SpectraBase Compound ID | 1Vgaqa9TXVV |
|---|---|
| InChI | InChI=1S/C37H56O2/c1-8-27(24(2)3)14-11-26(5)32-17-18-33-31-16-15-29-23-30(39-35(38)28-12-9-25(4)10-13-28)19-21-36(29,6)34(31)20-22-37(32,33)7/h9-10,12-13,15,24,26-27,30-34H,8,11,14,16-23H2,1-7H3/t26-,27-,30+,31+,32-,33+,34+,36+,37-/m1/s1 |
| InChIKey | KHARASUOSXKVRY-ARKQXJQHSA-N |
| Mol Weight | 532.9 g/mol |
| Molecular Formula | C37H56O2 |
| Exact Mass | 532.428031 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8cQv3uSL0Q7 |
|---|---|
| Name | .beta.-Sitosterol 4-methylbenzoate dev |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 532.428031041 u |
| Formula | C37H56O2 |
| InChI | InChI=1S/C37H56O2/c1-8-27(24(2)3)14-11-26(5)32-17-18-33-31-16-15-29-23-30(39-35(38)28-12-9-25(4)10-13-28)19-21-36(29,6)34(31)20-22-37(32,33)7/h9-10,12-13,15,24,26-27,30-34H,8,11,14,16-23H2,1-7H3/t26-,27-,30+,31+,32-,33+,34+,36+,37-/m1/s1 |
| InChIKey | KHARASUOSXKVRY-ARKQXJQHSA-N |
| Molecular Weight | 532.853 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](OC(C2=CC=C(C=C2)C)=O)(C4)[H])C)[H])(CC[C@@]1([C@@](CC[C@](C(C)C)(CC)[H])(C)[H])[H])[H])C |