![4-[3-Methoxy-17.beta.-hydroxy-1,3,5(10)-estratrien-16-.alpha.-yl]bromobutane](/api/spectrum/JM7QlGTCBPr/structure.png?h=300&w=458 "4-[3-Methoxy-17.beta.-hydroxy-1,3,5(10)-estratrien-16-.alpha.-yl]bromobutane")
| SpectraBase Compound ID | 52j2d79gRUb |
|---|---|
| InChI | InChI=1S/C23H33BrO2/c1-23-11-10-19-18-9-7-17(26-2)13-15(18)6-8-20(19)21(23)14-16(22(23)25)5-3-4-12-24/h7,9,13,16,19-22,25H,3-6,8,10-12,14H2,1-2H3/t16-,19?,20?,21?,22+,23+/m1/s1 |
| InChIKey | NLORBPCYHHJLJP-IJAIRXEKSA-N |
| Mol Weight | 421.4 g/mol |
| Molecular Formula | C23H33BrO2 |
| Exact Mass | 420.166393 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JM7QlGTCBPr |
|---|---|
| Name | 4-[3-Methoxy-17.beta.-hydroxy-1,3,5(10)-estratrien-16-.alpha.-yl]bromobutane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 420.166393301 u |
| Formula | C23H33BrO2 |
| InChI | InChI=1S/C23H33BrO2/c1-23-11-10-19-18-9-7-17(26-2)13-15(18)6-8-20(19)21(23)14-16(22(23)25)5-3-4-12-24/h7,9,13,16,19-22,25H,3-6,8,10-12,14H2,1-2H3/t16-,19?,20?,21?,22+,23+/m1/s1 |
| InChIKey | NLORBPCYHHJLJP-IJAIRXEKSA-N |
| Molecular Weight | 421.419 g/mol |
| SMILES | [C@@]12(C(C3CCC4=C(C3CC2)C=CC(OC)=C4)C[C@]([C@@]1(O)[H])(CCCCBr)[H])C |