| SpectraBase Compound ID | BkGtg7oGpHR |
|---|---|
| InChI | InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12+,14-11+,21-15-,22-16-,23-19+,24-17+,25-20-,26-18-,31-27+/t32?,33?,34?,35?,36?,37-,39?,40?,41?,42?,44-,45?,46+,47-,49+/m1/s1 |
| InChIKey | OVMUGRSUGHRYEC-VJDNGFIESA-N |
| Mol Weight | 866.1 g/mol |
| Molecular Formula | C49H71NO12 |
| Exact Mass | 865.497627 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DGAMuZHbTHM |
|---|---|
| Name | Chivosazole A |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 865.497626718 u |
| Formula | C49H71NO12 |
| InChI | InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12+,14-11+,21-15-,22-16-,23-19+,24-17+,25-20-,26-18-,31-27+/t32?,33?,34?,35?,36?,37-,39?,40?,41?,42?,44-,45?,46+,47-,49+/m1/s1 |
| InChIKey | OVMUGRSUGHRYEC-VJDNGFIESA-N |
| Molecular Weight | 866.102 g/mol |
| SMILES | C12=NC(\C=C\C=C/C(O[C@]3([C@@]([C@@](OC)([C@@]([C@](O3)(C)[H])(O)[H])[H])(OC)[H])[H])C(\C=C\(\C=C/C=C/C=C\C(OC(C(\C=C/C=C/C=C/C(CC(C1C)OC)O)C)C(C(CC(O)C)O)C)=O)C)C)=CO2 |