![Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,27-diol, 5,17-bis(1,1-dimethylethyl)-11,23-diiodo-26,28-dimethoxy-](/api/spectrum/4Iadf0A9FmV/structure.png?h=300&w=458 "Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,27-diol, 5,17-bis(1,1-dimethylethyl)-11,23-diiodo-26,28-dimethoxy-")
| SpectraBase Compound ID | 8PbPrRI2CnP |
|---|---|
| InChI | InChI=1S/C38H42I2O4/c1-37(2,3)29-13-25-9-21-17-31(39)19-23(33(21)41)11-27-15-30(38(4,5)6)16-28(36(27)44-8)12-24-20-32(40)18-22(34(24)42)10-26(14-29)35(25)43-7/h13-20,41-42H,9-12H2,1-8H3 |
| InChIKey | WCQXCMIVGDXDNI-UHFFFAOYSA-N |
| Mol Weight | 816.6 g/mol |
| Molecular Formula | C38H42I2O4 |
| Exact Mass | 816.11725 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4Iadf0A9FmV |
|---|---|
| Name | Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,27-diol, 5,17-bis(1,1-dimethylethyl)-11,23-diiodo-26,28-dimethoxy- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 816.117249828 u |
| Formula | C38H42I2O4 |
| InChI | InChI=1S/C38H42I2O4/c1-37(2,3)29-13-25-9-21-17-31(39)19-23(33(21)41)11-27-15-30(38(4,5)6)16-28(36(27)44-8)12-24-20-32(40)18-22(34(24)42)10-26(14-29)35(25)43-7/h13-20,41-42H,9-12H2,1-8H3 |
| InChIKey | WCQXCMIVGDXDNI-UHFFFAOYSA-N |
| Molecular Weight | 816.559 g/mol |
| SMILES | C12=C(C(CC3=C(C(CC4=C(C(CC5=C(C(C2)=CC(=C5)I)O)=CC(=C4)C(C)(C)C)OC)=CC(=C3)I)O)=CC(=C1)C(C)(C)C)OC |