| SpectraBase Compound ID | 9QNgdc0AdZA |
|---|---|
| InChI | InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23,25-26H,7-9,11-18H2,1-6H3/t20-,23+,25-,26+,28+,29-/m1/s1 |
| InChIKey | OVHMSANPJXUPAQ-DQQIOUCKSA-N |
| Mol Weight | 426.7 g/mol |
| Molecular Formula | C29H46O2 |
| Exact Mass | 426.349781 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6vKhSpCYv4a |
|---|---|
| Name | 3.beta.-Acetoxycholesta-5,8-diene |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 426.349780719 u |
| Formula | C29H46O2 |
| InChI | InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23,25-26H,7-9,11-18H2,1-6H3/t20-,23+,25-,26+,28+,29-/m1/s1 |
| InChIKey | OVHMSANPJXUPAQ-DQQIOUCKSA-N |
| Molecular Weight | 426.685 g/mol |
| SMILES | C12=C([C@@]3(CC[C@@]([C@]3(CC2)C)([C@@](CCCC(C)C)(C)[H])[H])[H])CC=C2[C@@]1(CC[C@](OC(=O)C)(C2)[H])C |