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Catalog Number | ACM152406285 |
CAS Number | 152406-28-5 |
Synonyms | (-)-Agelastatin A |
Molecular Weight | 341.16 |
InChI | InChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1 |
InChI Key | MPASKXAEPUAMBS-WJOUQXRDSA-N |
Melting Point | 193 °C |
Purity | 90%+ |
Complexity | 503 |
Covalently-Bonded Unit Count | 1 |
Defined Atom Stereocenter Count | 4 |
Exact Mass | 340.0171 |
Heavy Atom Count | 20 |
Hydrogen Bond Acceptor Count | 3 |
Hydrogen Bond Donor Count | 3 |
Isomeric SMILES | CN1C(=O)N[C@@H]2[C@]1(C[C@@H]3[C@H]2NC(=O)C4=CC=C(N34)Br)O |
Monoisotopic Mass | 340.0171 |
Rotatable Bond Count | 0 |
Topological Polar Surface Area | 86.6 Ų |
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