CAS 1809149-40-3 is the registry number for Hainantoxin-III. Offered by: MedChemExpress. Available pack sizes: Get quote.
3-[(4S,10S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69R,74R,77S,83S,89S,92S)-74-[(2-aminoacetyl)amino]-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-16,36,42,77-tetrakis(4-aminobutyl)-19,60-bis(2-amino-2-oxoethyl)-83-benzyl-89-(carboxymethyl)-4-[(1R)-1-hydroxyethyl]-45,48,92-tris(hydroxymethyl)-57-[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-54-methyl-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,75,78,81,84,87,90,93-heptacosaoxo-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,76,79,82,85,88,91,94,99-heptacosazapentacyclo[49.43.4.225,69.06,10.063,67]hectan-22-yl]propanoic acid (CAS 1809149-40-3) is a chemical compound with the molecular formula C154H228N44O45S6 and a molecular weight of 3608.1 g/mol. IUPAC name: 3-[(4S,10S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69R,74R,77S,83S,89S,92S)-74-[(2-aminoacetyl)amino]-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-16,36,42,77-tetrakis(4-aminobutyl)-19,60-bis(2-amino-2-oxoethyl)-83-benzyl-89-(carboxymethyl)-4-[(1R)-1-hydroxyethyl]-45,48,92-tris(hydroxymethyl)-57-[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-54-methyl-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,75,78,81,84,87,90,93-heptacosaoxo-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,76,79,82,85,88,91,94,99-heptacosazapentacyclo[49.43.4.225,69.06,10.063,67]hectan-22-yl]propanoic acid. InChIKey: NNPPVZPYYFQCRE-BUQDZQMUSA-N.
| Molecular formula | C154H228N44O45S6 |
|---|---|
| Molecular weight | 3608.1 g/mol |
| IUPAC name | 3-[(4S,10S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,48S,51R,54S,57S,60S,63S,69R,74R,77S,83S,89S,92S)-74-[(2-aminoacetyl)amino]-30-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-16,36,42,77-tetrakis(4-aminobutyl)-19,60-bis(2-amino-2-oxoethyl)-83-benzyl-89-(carboxymethyl)-4-[(1R)-1-hydroxyethyl]-45,48,92-tris(hydroxymethyl)-57-[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-54-methyl-a,2,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,75,78,81,84,87,90,93-heptacosaoxo-27,28,71,72,96,97-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,76,79,82,85,88,91,94,99-heptacosazapentacyclo[49.43.4.225,69.06,10.063,67]hectan-22-yl]propanoic acid |
| InChIKey | NNPPVZPYYFQCRE-BUQDZQMUSA-N |
| SMILES | C[C@H]1C(=O)N[C@H]2CSSCC3C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[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)CO)CO)CCCCN)CC5=CN=CN5)CCCCN)CC6=CNC7=CC=CC=C76)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)N[C@@H](CC(C)C)C(=O)N)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CO)CC(=O)O)CC9=CC=CC=C9)CCCCN)NC(=O)CN)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC1=CC=C(C=C1)O)CC(=O)N)CCC(=O)O)CC(=O)N)CCCCN)[C@@H](C)O |
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