![#41A;N-(6-MALEIMIDOCAPROYL)-L-METHIONYLGLYCYL-L-LEUCYL-L-PROLYL-S-[(E,E)-8-O-(2-N-METHYL-AMINOBENZOYL)-3,7-DIMETHYL-2,6-OCTANDIENE]-L-CYSTEINE-METHYLESTER](/api/spectrum/4cJ2bNJAfoO/structure.png?h=300&w=458 "#41A;N-(6-MALEIMIDOCAPROYL)-L-METHIONYLGLYCYL-L-LEUCYL-L-PROLYL-S-[(E,E)-8-O-(2-N-METHYL-AMINOBENZOYL)-3,7-DIMETHYL-2,6-OCTANDIENE]-L-CYSTEINE-METHYLESTER")
| SpectraBase Compound ID | A2lX8TD6wHS |
|---|---|
| InChI | InChI=1S/C50H73N7O11S2/c1-33(2)29-39(54-43(59)30-52-46(62)38(24-27-69-7)53-42(58)20-9-8-12-25-57-44(60)21-22-45(57)61)48(64)56-26-14-19-41(56)47(63)55-40(50(66)67-6)32-70-28-23-34(3)15-13-16-35(4)31-68-49(65)36-17-10-11-18-37(36)51-5/h10-11,16-18,21-23,33,38-41,51H,8-9,12-15,19-20,24-32H2,1-7H3,(H,52,62)(H,53,58)(H,54,59)(H,55,63)/b34-23+,35-16+/t38-,39+,40-,41+/m1/s1 |
| InChIKey | CTCHLPQXIFETIF-ODLUKTIRSA-N |
| Mol Weight | 1012.3 g/mol |
| Molecular Formula | C50H73N7O11S2 |
| Exact Mass | 1011.480949 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4cJ2bNJAfoO |
|---|---|
| Name | #41A;N-(6-MALEIMIDOCAPROYL)-L-METHIONYLGLYCYL-L-LEUCYL-L-PROLYL-S-[(E,E)-8-O-(2-N-METHYL-AMINOBENZOYL)-3,7-DIMETHYL-2,6-OCTANDIENE]-L-CYSTEINE-METHYLESTER |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C50H73N7O11S2 |
| InChI | InChI=1S/C50H73N7O11S2/c1-33(2)29-39(54-43(59)30-52-46(62)38(24-27-69-7)53-42(58)20-9-8-12-25-57-44(60)21-22-45(57)61)48(64)56-26-14-19-41(56)47(63)55-40(50(66)67-6)32-70-28-23-34(3)15-13-16-35(4)31-68-49(65)36-17-10-11-18-37(36)51-5/h10-11,16-18,21-23,33,38-41,51H,8-9,12-15,19-20,24-32H2,1-7H3,(H,52,62)(H,53,58)(H,54,59)(H,55,63)/b34-23+,35-16+/t38-,39+,40-,41+/m1/s1 |
| InChIKey | CTCHLPQXIFETIF-ODLUKTIRSA-N |
| Literature Reference Author | K.KUHN,D.J.OWEN,B.BADER,A.WITTINGHOFER,J.KUHLMANN,H.WALDMANN |
| Literature Reference Citation | J.AM.CHEM.SOC.,123,1023(2001) |
| Literature Reference DOI | 10.1021/ja002723o |
| Molecular Weight | 1012.290 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWSI23410 |