| SpectraBase Compound ID | 6Fj7L2TzlNN |
|---|---|
| InChI | InChI=1S/C51H68O2P2/c1-39(2)19-18-20-40(3)47-31-32-48-46-30-29-41(34-37-54(52,42-21-10-6-11-22-42)43-23-12-7-13-24-43)50(4,49(46)33-35-51(47,48)5)36-38-55(53,44-25-14-8-15-26-44)45-27-16-9-17-28-45/h6-17,21-28,39-41,46-49H,18-20,29-38H2,1-5H3/t40-,41+,46+,47-,48+,49+,50+,51-/m1/s1 |
| InChIKey | YSSXXUFPDQDHOD-LIBCNGFSSA-N |
| Mol Weight | 775.1 g/mol |
| Molecular Formula | C51H68O2P2 |
| Exact Mass | 774.469455 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 19ntmN1Bskk |
|---|---|
| Name | 2,3-Secocholestane, phosphine oxide deriv. |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 774.469455424 u |
| Formula | C51H68O2P2 |
| InChI | InChI=1S/C51H68O2P2/c1-39(2)19-18-20-40(3)47-31-32-48-46-30-29-41(34-37-54(52,42-21-10-6-11-22-42)43-23-12-7-13-24-43)50(4,49(46)33-35-51(47,48)5)36-38-55(53,44-25-14-8-15-26-44)45-27-16-9-17-28-45/h6-17,21-28,39-41,46-49H,18-20,29-38H2,1-5H3/t40-,41+,46+,47-,48+,49+,50+,51-/m1/s1 |
| InChIKey | YSSXXUFPDQDHOD-LIBCNGFSSA-N |
| Molecular Weight | 775.051 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@]([C@@]([C@]3(CC2)[H])(CCP(=O)(C=2C=CC=CC2)C=2C=CC=CC2)C)(CCP(=O)(C=2C=CC=CC2)C=2C=CC=CC2)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |