![2-[[(17-BETA)-17-HYDROXY-19-NORPREGNA-1,3,5(10)-TRIEN-3-YL]-OXY]-ESTRA-4,2'-BIS-[ESTRA-1,3,5(10)-TRIEN-3,17-BETA-DIOL]](/api/spectrum/BrZBL29PlzA/structure.png?h=300&w=458 "2-[[(17-BETA)-17-HYDROXY-19-NORPREGNA-1,3,5(10)-TRIEN-3-YL]-OXY]-ESTRA-4,2'-BIS-[ESTRA-1,3,5(10)-TRIEN-3,17-BETA-DIOL]")
| SpectraBase Compound ID | 5OrDjs6TDjd |
|---|---|
| InChI | InChI=1S/C54H68O6/c1-52-21-18-32-31-9-6-30(24-28(31)4-7-35(32)42(52)12-15-47(52)56)60-46-27-40-34-20-23-54(3)44(14-17-49(54)58)37(34)10-11-38(40)50(51(46)59)41-26-39-29(25-45(41)55)5-8-36-33(39)19-22-53(2)43(36)13-16-48(53)57/h6,9,24-27,32-37,42-44,47-49,55-59H,4-5,7-8,10-23H2,1-3H3/t32-,33+,34-,35-,36-,37+,42+,43+,44-,47+,48+,49-,52+,53+,54-/m0/s1 |
| InChIKey | KDMQMYHYPCVYPG-TUYRFRETSA-N |
| Mol Weight | 813.1 g/mol |
| Molecular Formula | C54H68O6 |
| Exact Mass | 812.50159 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BrZBL29PlzA |
|---|---|
| Name | 2-[[(17-BETA)-17-HYDROXY-19-NORPREGNA-1,3,5(10)-TRIEN-3-YL]-OXY]-ESTRA-4,2'-BIS-[ESTRA-1,3,5(10)-TRIEN-3,17-BETA-DIOL] |
| Compound Number | 7A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C54H68O6 |
| InChI | InChI=1S/C54H68O6/c1-52-21-18-32-31-9-6-30(24-28(31)4-7-35(32)42(52)12-15-47(52)56)60-46-27-40-34-20-23-54(3)44(14-17-49(54)58)37(34)10-11-38(40)50(51(46)59)41-26-39-29(25-45(41)55)5-8-36-33(39)19-22-53(2)43(36)13-16-48(53)57/h6,9,24-27,32-37,42-44,47-49,55-59H,4-5,7-8,10-23H2,1-3H3/t32-,33+,34-,35-,36-,37+,42+,43+,44-,47+,48+,49-,52+,53+,54-/m0/s1 |
| InChIKey | KDMQMYHYPCVYPG-TUYRFRETSA-N |
| Literature Reference Author | A.PEZZELLA,L.LISTA,A.NAPOLITANO,M.DISCHIA |
| Literature Reference Citation | J.ORG.CHEM.,69,5652(2004) |
| Literature Reference DOI | 10.1021/jo0492665 |
| Molecular Weight | 813.130 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWVN22306 |