AC1MI6HW
2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-methoxy-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]acetic acid
Also Known As: alpha-Amanitin, 1-L-aspartic acid-4-(2-mercapto-6-methoxy-L-tryptophan)-, 11-oxide|9,18-(Iminoethaniminoethaniminoethaniminomethano)pyrrolo(1',2':8,9)(1,5,8,11,14)thiatetraazacyclooctadecino(18,17-b)indole-6-acetic acid, 1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydro-29-sec-butyl-21-(2,3-dihydroxy-1-methylpropyl)-2-hydroxy-14-methoxy-5,8,20,23,24,27,30,33-octaoxo-, 11-oxide, (R)-
| Molecular Formula | C40H55N9O15S |
|---|---|
| Molecular Weight | 933.3538 g/mol |
| LogP | -5.0179 |
| Topological Polar Surface Area | 364.09 Ų |
| Hydrogen Bond Donors | 12 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 8 |
| Exact Mass | 933.3538 |
| Monoisotopic Mass | 933.3538 |
| Heavy Atoms | 65 |
| Complexity | 2220.6355 |
Chemical Identifiers
| CAS Number | 101692-40-4 |
|---|---|
| SMILES | CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)OC |
Product Overview
AC1MI6HW (CAS 101692-40-4), with molecular formula C40H55N9O15S and molecular weight 933.3538 g/mol. IUPAC: 2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-methoxy-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]acetic acid.
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