![7H-Cyclopenta[7,8]phenanthro[1,2-b]-1,4-dioxin, estra-1,3,5(10)-triene-2-carboxaldehyde deriv.](/api/spectrum/JI5kw6aJhqW/structure.png?h=300&w=458 "7H-Cyclopenta[7,8]phenanthro[1,2-b]-1,4-dioxin, estra-1,3,5(10)-triene-2-carboxaldehyde deriv.")
| SpectraBase Compound ID | a0SBawroyH |
|---|---|
| InChI | InChI=1S/C21H26O4/c1-21-7-6-13-14(17(21)4-5-18(21)23)2-3-15-16(13)10-12(11-22)19-20(15)25-9-8-24-19/h10-11,13-14,17-18,23H,2-9H2,1H3/t13-,14+,17-,18-,21-/m0/s1 |
| InChIKey | JAEQYSFHACIWGX-YVYUEDBGSA-N |
| Mol Weight | 342.44 g/mol |
| Molecular Formula | C21H26O4 |
| Exact Mass | 342.183109 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | JI5kw6aJhqW |
|---|---|
| Name | 7H-Cyclopenta[7,8]phenanthro[1,2-b]-1,4-dioxin, estra-1,3,5(10)-triene-2-carboxaldehyde deriv. |
| Alternate Name(s) | Estra-1,3,5(10)-triene-2-carboxaldehyde, 3,4-[1,2-ethanediylbis(oxy)]-17-hydroxy-, (17.beta.)- (6bS,8aS,9S,11aS,11bR)-9-hydroxy-8a-methyl-2,3,7,8,8a,9,10,11,11a,11b,12,13-dodecahydro-6bH-cyclopenta[7,8]phenanthro[1,2-b][1,4]dioxin-5-carbaldehyde 17.beta.-hydroxy-5',6'-dihydroestra-1,3,5(10)-trieno[3,4-b]1',4'-dioxin-2-carbaldehyde |
| CAS Registry Number | 123764-08-9 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C21H26O4 |
| InChI | InChI=1S/C21H26O4/c1-21-7-6-13-14(17(21)4-5-18(21)23)2-3-15-16(13)10-12(11-22)19-20(15)25-9-8-24-19/h10-11,13-14,17-18,23H,2-9H2,1H3/t13-,14+,17-,18-,21-/m0/s1 |
| InChIKey | JAEQYSFHACIWGX-YVYUEDBGSA-N |
| Molecular Weight | 342.435 g/mol |
| SMILES | O[C@@]1([C@]2(CC[C@@]3(c4c(c5OCCOc5c(c4)C=O)CC[C@]3([C@@]2(CC1)[H])[H])[H])C)[H] |
| SPLASH | splash10-0006-3019000000-815282cb1cc117753076 |
| Source of Spectrum | B-42-432-24 |
| Wiley ID | 1336796 |