| Catalog Number |
ACM31418710 |
| CAS |
31418-71-0 |
| Structure |
 |
| Synonyms |
(3E)-5-[(Hydroxy-κO)[3-[(2S,5S)-5-[3-[(hydroxy-κO)[(2E)-5-hydroxy-3-methyl-1-(oxo-κO)-2-penten-1-yl]amino]propyl]-3,6-dioxo-2-piperazinyl]propyl]amino]-3-methyl-5-(oxo-κO)-3-penten-1-yl N2-acetyl-N5-(hydroxy-κO)-N5-[(2E)-5-hydroxy-3-methyl-1-(oxo-κO)-2-penten-1-yl]-L-ornithinato(3-)]iron |
| Molecular Weight |
821.7 |
| Molecular Formula |
C35H53FeN6O13 |
| Canonical SMILES |
CC(=CC(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C(=O)C=C(C)CCOC(=O)C(CCCN(C(=O)C=C(C)CCO)[O-])NC(=O)C)[O-])[O-])CCO.[Fe+3] |
| InChI |
InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20+,24-21+,25-22+;/t27-,28-,29-;/m0./s1 |
| InChI Key |
FQIVLXIUJLOKPL-DWZMLRRXSA-N |
| Purity |
97% |
| Complexity |
1400 |
| Covalently-Bonded Unit Count |
2 |
| Defined Atom Stereocenter Count |
3 |
| Exact Mass |
821.301996 |
| Heavy Atom Count |
55 |
| Hydrogen Bond Acceptor Count |
13 |
| Hydrogen Bond Donor Count |
5 |
| Isomeric SMILES |
C/C(=C\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\C)/CCO)[O-])NC(=O)C)[O-])[O-])/CCO.[Fe+3] |
| Monoisotopic Mass |
821.301996 |
| Rotatable Bond Count |
25 |
| Topological Polar Surface Area |
284 Ų |
