| SpectraBase Compound ID | BgOMrF1Xeb1 |
|---|---|
| InChI | InChI=1S/C28H32O2/c1-3-7-21-17-26-25-12-10-20-16-22(30-18-19-8-5-4-6-9-19)11-13-23(20)24(25)14-15-28(26,2)27(21)29/h3-6,8-9,11,13,16,21,24-26H,1,7,10,12,14-15,17-18H2,2H3/t21-,24-,25-,26+,28+/m1/s1 |
| InChIKey | MTIWHBXDLCXNQT-ZORXRRSQSA-N |
| Mol Weight | 400.6 g/mol |
| Molecular Formula | C28H32O2 |
| Exact Mass | 400.24023 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EyIjHV7F009 |
|---|---|
| Name | Estra-1,3,5(10)-trien-17-one, 3-(phenylmethoxy)-16-(2-propenyl)-, (16.alpha.)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.240230268 u |
| Formula | C28H32O2 |
| InChI | InChI=1S/C28H32O2/c1-3-7-21-17-26-25-12-10-20-16-22(30-18-19-8-5-4-6-9-19)11-13-23(20)24(25)14-15-28(26,2)27(21)29/h3-6,8-9,11,13,16,21,24-26H,1,7,10,12,14-15,17-18H2,2H3/t21-,24-,25-,26+,28+/m1/s1 |
| InChIKey | MTIWHBXDLCXNQT-ZORXRRSQSA-N |
| Molecular Weight | 400.562 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CCC4=C([C@]3(CC2)[H])C=CC(OCC2=CC=CC=C2)=C4)[H])(C[C@](C1=O)(CC=C)[H])[H])C |