![METHYL-2-[3'-AMINO-5'-[13''-(13''',17'''-BETA-DIHYDROXY-ESTRA-1''',3''',5'''(10''')-TRIEN-16'''-BETA-YL)-TRIDECYL]-PHENYL]-ACETATE](/api/spectrum/KPJ7WBFV2QW/structure.png?h=300&w=458 "METHYL-2-[3'-AMINO-5'-[13''-(13''',17'''-BETA-DIHYDROXY-ESTRA-1''',3''',5'''(10''')-TRIEN-16'''-BETA-YL)-TRIDECYL]-PHENYL]-ACETATE")
| SpectraBase Compound ID | GBMEPCb8NSg |
|---|---|
| InChI | InChI=1S/C40H59NO4/c1-40-21-20-35-34-19-17-33(42)26-30(34)16-18-36(35)37(40)27-31(39(40)44)15-13-11-9-7-5-3-4-6-8-10-12-14-28-22-29(24-32(41)23-28)25-38(43)45-2/h17,19,22-24,26,31,35-37,39,42,44H,3-16,18,20-21,25,27,41H2,1-2H3/t31-,35?,36?,37?,39-,40-/m0/s1 |
| InChIKey | ACYLXNHQYAYPIZ-QMCUZARVSA-N |
| Mol Weight | 617.9 g/mol |
| Molecular Formula | C40H59NO4 |
| Exact Mass | 617.444409 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KPJ7WBFV2QW |
|---|---|
| Name | METHYL-2-[3'-AMINO-5'-[13''-(13''',17'''-BETA-DIHYDROXY-ESTRA-1''',3''',5'''(10''')-TRIEN-16'''-BETA-YL)-TRIDECYL]-PHENYL]-ACETATE |
| Compound Number | 2A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C40H59NO4 |
| InChI | InChI=1S/C40H59NO4/c1-40-21-20-35-34-19-17-33(42)26-30(34)16-18-36(35)37(40)27-31(39(40)44)15-13-11-9-7-5-3-4-6-8-10-12-14-28-22-29(24-32(41)23-28)25-38(43)45-2/h17,19,22-24,26,31,35-37,39,42,44H,3-16,18,20-21,25,27,41H2,1-2H3/t31-,35?,36?,37?,39-,40-/m0/s1 |
| InChIKey | ACYLXNHQYAYPIZ-QMCUZARVSA-N |
| Literature Reference Author | M.BERUBE,D.POIRIER |
| Literature Reference Citation | ORG.LETTERS,6,3127(2004) |
| Literature Reference DOI | 10.1021/ol048820u |
| Molecular Weight | 617.913 g/mol |
| Sample ID | 34427 |
| Solvent | ACETONE-D6 |