| SpectraBase Compound ID | IrA3arRiLse |
|---|---|
| InChI | InChI=1S/C42H64O7/c1-3-5-7-9-10-11-12-13-15-17-24-41(47)27-23-39(46)37(38(41)18-16-14-8-6-4-2)20-19-34(44)30-36-31-35(45)32-42(48-36)29-28-40(49-42)25-21-33(43)22-26-40/h21-23,25-27,35-36,45,47H,3-20,24,28-32H2,1-2H3 |
| InChIKey | KGJWSAOIRFQBCA-UHFFFAOYSA-N |
| Mol Weight | 681.0 g/mol |
| Molecular Formula | C42H64O7 |
| Exact Mass | 680.465204 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9pjr8ooqxZ9 |
|---|---|
| Name | Aculeatin C |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 680.465204394 u |
| Formula | C42H64O7 |
| InChI | InChI=1S/C42H64O7/c1-3-5-7-9-10-11-12-13-15-17-24-41(47)27-23-39(46)37(38(41)18-16-14-8-6-4-2)20-19-34(44)30-36-31-35(45)32-42(48-36)29-28-40(49-42)25-21-33(43)22-26-40/h21-23,25-27,35-36,45,47H,3-20,24,28-32H2,1-2H3 |
| InChIKey | KGJWSAOIRFQBCA-UHFFFAOYSA-N |
| SMILES | C12(OC3(C=CC(C=C3)=O)CC1)OC(CC(=O)CCC1=C(C(O)(CCCCCCCCCCCC)C=CC1=O)CCCCCCC)CC(C2)O |