Alpha-Amanitin
2-[(1R,4S,8R,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
Also Known As: alpha-amanitin|alpha-Amanitine|alpha-Amatoxin|Alpha Amanitine|Alpha Amanitin||A-Amanitin|alfa-Amanitin|.alpha.-Amanitin|?-Amanitin|.ALPHA.-AMATOXIN|.ALPHA.-AMANITINE|AMANITIN, .ALPHA.-|.ALPHA.-AMANITIN [MI]|EINECS 245-432-2|.ALPHA.-AMANITIN [HSDB]|SID:56459421|alpha-Amanitin - fungal fermentation origin|Cyclic(L-asparaginyl-4-hydroxy-L-prolyl-(R)-4,5-dihydroxy-L-isoleucyl-6-hydroxy-2-mercapto-L-tryptophylglycyl-L-isoleucylglycyl-L-cysteinyl), cyclic (4-8)-sulfide, (R)-S-oxide|1,8-anhydro-S(1),C(2.5)-cyclo[L-cysteinyl-L-asparaginyl-trans-4-hydroxy-L-prolyl-(R)-4,5-dihydroxy-L-isoleucyl-6-hydroxy-L-tryptophylglycyl-L-isoleucylglycine] (R)-S(1)-oxide|2-((1R,4S,10S,13S,16S,27R,34S)-34-(butan-2-yl)-13-((3R)-3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo(14.12.11.06,10.018,26.019,24)nonatriaconta-18(26),19,21,23-tetraen-4-yl)acetamide|2-((1R,4S,8R,10S,13S,16S,27R,34S)-34-((2S)-butan-2-yl)-13-((2R,3R)-3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo(14.12.11.06,10.018,26.019,24)nonatriaconta-18(26),19(24),20,22-tetraen-4-yl)acetamide|2-((1R,4S,8R,10S,13S,16S,34S)-34-((2S)-butan-2-yl)-13-((2R,3R)-3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo(14.12.11.06,10.018,26.019,24)nonatriaconta-18(26),19(24),20,22-tetraen-4-yl)acetamide|245-432-2|9,18-(Iminoethaniminoethaniminoethaniminomethano)pyrrolo(1',2':8,9)(1,5,8,11,14)thiatetraazacyclooctadecino(18,17-b)indole, cyclic peptide deriv.
| Molecular Formula | C39H54N10O14S |
|---|---|
| Molecular Weight | 918.3542 g/mol |
| LogP | -5.9202 |
| Topological Polar Surface Area | 380.88 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 7 |
| Exact Mass | 918.3542 |
| Monoisotopic Mass | 918.3542 |
| Heavy Atoms | 64 |
| Complexity | 2203.1667 |
Chemical Identifiers
| CAS Number | 58255-46-2 |
|---|---|
| SMILES | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2C[S@@](=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O |
Product Overview
Alpha-Amanitin (CAS 58255-46-2), with molecular formula C39H54N10O14S and molecular weight 918.3542 g/mol. IUPAC: 2-[(1R,4S,8R,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide.