| SpectraBase Compound ID | 9HSeFQnFifK |
|---|---|
| InChI | InChI=1S/C42H51N4O10P/c1-8-52-40(48)35-26-45(41(49)44-39(35)47)38-25-36(56-57(54-24-12-23-43)46(28(2)3)29(4)5)37(55-38)27-53-42(30-13-10-9-11-14-30,31-15-19-33(50-6)20-16-31)32-17-21-34(51-7)22-18-32/h9-11,13-22,26,28-29,36-38H,8,12,24-25,27H2,1-7H3,(H,44,47,49)/t36-,37+,38+,57?/m0/s1 |
| InChIKey | BSKNGLJHLXBUIV-CLOUSOCSSA-N |
| Mol Weight | 802.9 g/mol |
| Molecular Formula | C42H51N4O10P |
| Exact Mass | 802.334281 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FsckWB6k4gS |
|---|---|
| Name | Isomer-#2 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 802.334280846 u |
| Formula | C42H51N4O10P |
| InChI | InChI=1S/C42H51N4O10P/c1-8-52-40(48)35-26-45(41(49)44-39(35)47)38-25-36(56-57(54-24-12-23-43)46(28(2)3)29(4)5)37(55-38)27-53-42(30-13-10-9-11-14-30,31-15-19-33(50-6)20-16-31)32-17-21-34(51-7)22-18-32/h9-11,13-22,26,28-29,36-38H,8,12,24-25,27H2,1-7H3,(H,44,47,49)/t36-,37+,38+,57?/m0/s1 |
| InChIKey | BSKNGLJHLXBUIV-CLOUSOCSSA-N |
| Molecular Weight | 802.862 g/mol |
| SMILES | [C@@]1(N2C(=O)NC(=O)C(C(=O)OCC)=C2)(C[C@](OP(OCCC#N)N(C(C)C)C(C)C)([C@](O1)(COC(C1=CC=CC=C1)(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1)[H])[H])[H] |