| SpectraBase Compound ID | IOn2l5GYwML |
|---|---|
| InChI | InChI=1S/C48H57Cl3O6/c1-29(28-55-44(52)31-8-15-35(49)16-9-31)6-5-7-30(2)43-42(57-46(54)33-12-19-37(51)20-13-33)27-41-39-21-14-34-26-38(56-45(53)32-10-17-36(50)18-11-32)22-24-47(34,3)40(39)23-25-48(41,43)4/h8-13,15-20,29-30,34,38-43H,5-7,14,21-28H2,1-4H3 |
| InChIKey | RYQFYOBKHRBQHD-UHFFFAOYSA-N |
| Mol Weight | 836.3 g/mol |
| Molecular Formula | C48H57Cl3O6 |
| Exact Mass | 834.322073 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HbaSt3kJyE4 |
|---|---|
| Name | Tetrahydrosarsasapogenin tri-p-chlorobenzoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 834.322072649 u |
| Formula | C48H57Cl3O6 |
| InChI | InChI=1S/C48H57Cl3O6/c1-29(28-55-44(52)31-8-15-35(49)16-9-31)6-5-7-30(2)43-42(57-46(54)33-12-19-37(51)20-13-33)27-41-39-21-14-34-26-38(56-45(53)32-10-17-36(50)18-11-32)22-24-47(34,3)40(39)23-25-48(41,43)4/h8-13,15-20,29-30,34,38-43H,5-7,14,21-28H2,1-4H3 |
| InChIKey | RYQFYOBKHRBQHD-UHFFFAOYSA-N |
| Molecular Weight | 836.337 g/mol |
| SMILES | C1(Cl)=CC=C(C=C1)C(=O)OC1C(C2(C)CCC3C4(C)CCC(OC(C5=CC=C(Cl)C=C5)=O)CC4CCC3C2C1)C(CCCC(COC(C1=CC=C(Cl)C=C1)=O)C)C |