CAS 404882-00-4 is the registry number for Obtustatin, 99.69%. Offered by: MedChemExpress. Available pack sizes: 5 mg, 1 mg.
2-[(1R,6R,9R,9aS,12S,12aR,21S,23aS,24S,26aS,27R,32R,35S,38S,41S,47S,50S,56S,59S,62R,65S,68S,71S,74S,77S,80S,83S,86S,89S,92R,95S)-27-amino-1a,35,41,68-tetrakis(4-aminobutyl)-23a-(3-amino-3-oxopropyl)-26a-(3-carbamimidamidopropyl)-12a-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-21,24,56,59,71,80,95-heptakis[(1R)-1-hydroxyethyl]-4a,74,83-tris(hydroxymethyl)-89-[(4-hydroxyphenyl)methyl]-86-(1H-imidazol-4-ylmethyl)-65-(1H-indol-3-ylmethyl)-50-methyl-38,77-bis(2-methylpropyl)-2a,5a,7a,8,10a,11,17,20,22a,23,25a,26,28a,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-pentatriacontaoxo-3,4,14a,15a,18a,19a,29,30-octathia-a,3a,6a,7,8a,10,11a,16,19,21a,22,24a,25,27a,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-pentatriacontazahexacyclo[60.44.10.86,32.49,92.012,16.043,47]octacosahectan-9a-yl]acetic acid (CAS 404882-00-4) is a chemical compound with the molecular formula C184H284N52O57S8 and a molecular weight of 4393 g/mol. IUPAC name: 2-[(1R,6R,9R,9aS,12S,12aR,21S,23aS,24S,26aS,27R,32R,35S,38S,41S,47S,50S,56S,59S,62R,65S,68S,71S,74S,77S,80S,83S,86S,89S,92R,95S)-27-amino-1a,35,41,68-tetrakis(4-aminobutyl)-23a-(3-amino-3-oxopropyl)-26a-(3-carbamimidamidopropyl)-12a-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-21,24,56,59,71,80,95-heptakis[(1R)-1-hydroxyethyl]-4a,74,83-tris(hydroxymethyl)-89-[(4-hydroxyphenyl)methyl]-86-(1H-imidazol-4-ylmethyl)-65-(1H-indol-3-ylmethyl)-50-methyl-38,77-bis(2-methylpropyl)-2a,5a,7a,8,10a,11,17,20,22a,23,25a,26,28a,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-pentatriacontaoxo-3,4,14a,15a,18a,19a,29,30-octathia-a,3a,6a,7,8a,10,11a,16,19,21a,22,24a,25,27a,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-pentatriacontazahexacyclo[60.44.10.86,32.49,92.012,16.043,47]octacosahectan-9a-yl]acetic acid. InChIKey: XXWNADNJWWLFFP-ZFILGJJQSA-N.
| Molecular formula | C184H284N52O57S8 |
|---|---|
| Molecular weight | 4393 g/mol |
| IUPAC name | 2-[(1R,6R,9R,9aS,12S,12aR,21S,23aS,24S,26aS,27R,32R,35S,38S,41S,47S,50S,56S,59S,62R,65S,68S,71S,74S,77S,80S,83S,86S,89S,92R,95S)-27-amino-1a,35,41,68-tetrakis(4-aminobutyl)-23a-(3-amino-3-oxopropyl)-26a-(3-carbamimidamidopropyl)-12a-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-21,24,56,59,71,80,95-heptakis[(1R)-1-hydroxyethyl]-4a,74,83-tris(hydroxymethyl)-89-[(4-hydroxyphenyl)methyl]-86-(1H-imidazol-4-ylmethyl)-65-(1H-indol-3-ylmethyl)-50-methyl-38,77-bis(2-methylpropyl)-2a,5a,7a,8,10a,11,17,20,22a,23,25a,26,28a,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-pentatriacontaoxo-3,4,14a,15a,18a,19a,29,30-octathia-a,3a,6a,7,8a,10,11a,16,19,21a,22,24a,25,27a,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-pentatriacontazahexacyclo[60.44.10.86,32.49,92.012,16.043,47]octacosahectan-9a-yl]acetic acid |
| InChIKey | XXWNADNJWWLFFP-ZFILGJJQSA-N |
| SMILES | C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]3CSSC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N5CCC[C@H]5C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3)CO)CCCCN)[C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC6=CNC7=CC=CC=C76)CCCCN)[C@@H](C)O)CO)CC(C)C)[C@@H](C)O)CO)CC8=CNC=N8)CC9=CC=C(C=C9)O)C(=O)N4)[C@@H](C)O)[C@@H](C)O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)CCCCN)CC(C)C)CCCCN)CCC(=O)N)CCCNC(=N)N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O |
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