| SpectraBase Compound ID | CD99PlXMel0 |
|---|---|
| InChI | InChI=1S/C42H61N7O7S/c1-8-24(4)33-35(50)27-18-19-28(43-27)36(51)48-34(25(5)9-2)39(54)45-30(22-56-42(6,7)10-3)37(52)44-29(21-26-15-12-11-13-16-26)41(55)49-20-14-17-32(49)40-46-31(23-57-40)38(53)47-33/h10-13,15-16,24-25,27-34,43H,3,8-9,14,17-23H2,1-2,4-7H3,(H,44,52)(H,45,54)(H,47,53)(H,48,51)/t24-,25-,27?,28-,29-,30-,31-,32-,33-,34-/m0/s1 |
| InChIKey | PGSIYTPXNKLUBT-JXUIEPSGSA-N |
| Mol Weight | 808.1 g/mol |
| Molecular Formula | C42H61N7O7S |
| Exact Mass | 807.435318 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | A0vgMSHn9xW |
|---|---|
| Name | Mollamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 807.435318499 u |
| Formula | C42H61N7O7S |
| InChI | InChI=1S/C42H61N7O7S/c1-8-24(4)33-35(50)27-18-19-28(43-27)36(51)48-34(25(5)9-2)39(54)45-30(22-56-42(6,7)10-3)37(52)44-29(21-26-15-12-11-13-16-26)41(55)49-20-14-17-32(49)40-46-31(23-57-40)38(53)47-33/h10-13,15-16,24-25,27-34,43H,3,8-9,14,17-23H2,1-2,4-7H3,(H,44,52)(H,45,54)(H,47,53)(H,48,51)/t24-,25-,27?,28-,29-,30-,31-,32-,33-,34-/m0/s1 |
| InChIKey | PGSIYTPXNKLUBT-JXUIEPSGSA-N |
| Molecular Weight | 808.052 g/mol |
| SMILES | C1(N2[C@](C3=N[C@](C(N[C@](C(C4N[C@](C(N[C@](C(N[C@](C(N[C@]1(CC1=CC=CC=C1)[H])=O)(COC(C=C)(C)C)[H])=O)([C@](CC)(C)[H])[H])=O)(CC4)[H])=O)([C@](CC)(C)[H])[H])=O)(CS3)[H])(CCC2)[H])=O |