| SpectraBase Compound ID | 44RQ7se8DA4 |
|---|---|
| InChI | InChI=1S/C50H79NO12/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-39(53)63-49-29-38(60-7)48(55)28-33(40(49)45(48)62-46(54)32-24-25-34(57-4)35(26-32)58-5)50-37(59-6)27-36(52)47(31-56-3)30-51(10-2)44(50)41(49)42(61-8)43(47)50/h24-26,33,36-38,40-45,52,55H,9-23,27-31H2,1-8H3/t33?,36?,37?,38-,40?,41?,42?,43?,44?,45?,47-,48?,49+,50?/m0/s1 |
| InChIKey | BRFIADPUJPTTDR-IZTBRMMUSA-N |
| Mol Weight | 886.2 g/mol |
| Molecular Formula | C50H79NO12 |
| Exact Mass | 885.560227 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 48k5NO0QBvF |
|---|---|
| Name | 8-Deacetyl-Pseudoaconitine-8-Palmitate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C50H79NO12 |
| InChI | InChI=1S/C50H79NO12/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-39(53)63-49-29-38(60-7)48(55)28-33(40(49)45(48)62-46(54)32-24-25-34(57-4)35(26-32)58-5)50-37(59-6)27-36(52)47(31-56-3)30-51(10-2)44(50)41(49)42(61-8)43(47)50/h24-26,33,36-38,40-45,52,55H,9-23,27-31H2,1-8H3/t33?,36?,37?,38-,40?,41?,42?,43?,44?,45?,47-,48?,49+,50?/m0/s1 |
| InChIKey | BRFIADPUJPTTDR-IZTBRMMUSA-N |
| Molecular Weight | 886.177 g/mol |
| SMILES | OC1[C@@]2(C3C4(C(C([C@@]5(C6C4CC([C@](C5)(OC)[H])(C6OC(c4cc(OC)c(cc4)OC)=O)O)OC(=O)CCCCCCCCCCCCCCC)C3OC)N(C2)CC)C(C1)OC)COC |
| SPLASH | splash10-014l-9830000000-1717583bd2f9f99d1331 |
| Source of Spectrum | X2-57-970-20 |
| Wiley ID | 1605570 |