| SpectraBase Compound ID | CjbjyWhjFeD |
|---|---|
| InChI | InChI=1S/C28H45IO3/c1-16(29)6-9-24-17(2)26-25(32-24)15-23-21-8-7-19-14-20(31-18(3)30)10-12-27(19,4)22(21)11-13-28(23,26)5/h16-17,19-26H,6-15H2,1-5H3/t16?,17-,19?,20+,21-,22+,23+,24-,25+,26+,27+,28+/m1/s1 |
| InChIKey | AOPSUZQXZDSFHY-NGAMBKHASA-N |
| Mol Weight | 556.6 g/mol |
| Molecular Formula | C28H45IO3 |
| Exact Mass | 556.24134 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4lj0992b6eo |
|---|---|
| Name | 27-Norfurostan-3-ol, 25-iodo-, acetate, (3.beta.,22.beta.)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 556.241340306 u |
| Formula | C28H45IO3 |
| InChI | InChI=1S/C28H45IO3/c1-16(29)6-9-24-17(2)26-25(32-24)15-23-21-8-7-19-14-20(31-18(3)30)10-12-27(19,4)22(21)11-13-28(23,26)5/h16-17,19-26H,6-15H2,1-5H3/t16?,17-,19?,20+,21-,22+,23+,24-,25+,26+,27+,28+/m1/s1 |
| InChIKey | AOPSUZQXZDSFHY-NGAMBKHASA-N |
| Molecular Weight | 556.569 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CCC4[C@@]([C@]3(CC2)[H])(CC[C@](OC(=O)C)(C4)[H])C)[H])(C[C@]2([C@@]1([C@@]([C@@](CCC(I)C)(O2)[H])(C)[H])[H])[H])[H])C |