| SpectraBase Compound ID | K143MdAVFas |
|---|---|
| InChI | InChI=1S/C36H63N2OPS/c1-11-37(12-2)40(41,38(13-3)14-4)39-33-22-19-29(8)32(26-33)21-20-31-16-15-25-36(10)34(23-24-35(31)36)30(9)18-17-28(7)27(5)6/h17-18,20-21,27-28,30,33-35H,8,11-16,19,22-26H2,1-7,9-10H3/b18-17+,31-20+,32-21-/t28?,30?,33-,34?,35?,36+/m1/s1 |
| InChIKey | ZGMQIRLDNGPTIO-XPWWEKKXSA-N |
| Mol Weight | 602.9 g/mol |
| Molecular Formula | C36H63N2OPS |
| Exact Mass | 602.439873 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2jR9bx7VemW |
|---|---|
| Name | Ergocalciferyl-3-o-bis(N,N-diethylamido)thiophosphate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 602.439872828 u |
| Formula | C36H63N2OPS |
| InChI | InChI=1S/C36H63N2OPS/c1-11-37(12-2)40(41,38(13-3)14-4)39-33-22-19-29(8)32(26-33)21-20-31-16-15-25-36(10)34(23-24-35(31)36)30(9)18-17-28(7)27(5)6/h17-18,20-21,27-28,30,33-35H,8,11-16,19,22-26H2,1-7,9-10H3/b18-17+,31-20+,32-21-/t28?,30?,33-,34?,35?,36+/m1/s1 |
| InChIKey | ZGMQIRLDNGPTIO-XPWWEKKXSA-N |
| Molecular Weight | 602.947 g/mol |
| SMILES | C(N(P(=S)(O[C@]1(C\C(C(CC1)=C)=C\C=C\1C2[C@](CCC1)(C)C(CC2)C(C)\C=C\C(C)C(C)C)[H])N(CC)CC)CC)C |