| SpectraBase Compound ID | 11oL87ILpzJ |
|---|---|
| InChI | InChI=1S/C26H29NO5/c1-26-14-13-19-18-10-8-17(31-2)15-16(18)7-9-20(19)22(26)11-12-24(26)32-25(28)21-5-3-4-6-23(21)27(29)30/h3-6,8,10,15,19-20,22,24H,7,9,11-14H2,1-2H3/t19-,20-,22+,24+,26+/m1/s1 |
| InChIKey | IHGMXSFPDPNUBY-QETBJLDASA-N |
| Mol Weight | 435.52 g/mol |
| Molecular Formula | C26H29NO5 |
| Exact Mass | 435.204573 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HH1Kaz1nFPP |
|---|---|
| Name | 3-Methoxy-17BETA-(o-nitrobenzoyloxy)-estra-1,3,5(10)-triene |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 435.204573033 u |
| Formula | C26H29NO5 |
| InChI | InChI=1S/C26H29NO5/c1-26-14-13-19-18-10-8-17(31-2)15-16(18)7-9-20(19)22(26)11-12-24(26)32-25(28)21-5-3-4-6-23(21)27(29)30/h3-6,8,10,15,19-20,22,24H,7,9,11-14H2,1-2H3/t19-,20-,22+,24+,26+/m1/s1 |
| InChIKey | IHGMXSFPDPNUBY-QETBJLDASA-N |
| Molecular Weight | 435.520 g/mol |
| SMILES | C1(=CC=C2C(=C1)CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2(OC(=O)C1=C(C=CC=C1)N(=O)=O)[H])[H])C)[H])[H])OC |