Neocarzinostatin
[(4S,6R,11R,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-12-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
Also Known As: Neocarzinostatin|Neocarzinostatin (JAN)|Zinostatin (USAN/INN)|33862-EP2272832A1|33862-EP2275420A1|33862-EP2295055A2|33862-EP2295416A2|33862-EP2295426A1|33862-EP2295427A1|33862-EP2298748A2|33862-EP2298764A1|33862-EP2298765A1|33862-EP2298768A1|33862-EP2305642A2|33862-EP2311453A1|33862-EP2311808A1|33862-EP2311829A1|120130-EP2272832A1|120130-EP2298778A1|[(4S,6R,11R,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-12-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
| Molecular Formula | C35H35NO12 |
|---|---|
| Molecular Weight | 661.21594 g/mol |
| LogP | 1.46732 |
| Topological Polar Surface Area | 174.77 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 7 |
| Exact Mass | 661.21594 |
| Monoisotopic Mass | 661.21594 |
| Heavy Atoms | 48 |
| Complexity | 1818.3256 |
Chemical Identifiers
| CAS Number | 9014-02-2 |
|---|---|
| SMILES | C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C=C3C2CC#C[C@@H]4[C@@](O4)(C#C3)[C@H]5COC(=O)O5)OC(=O)C6=C(C=CC7=C6C=C(C=C7C)OC)O)NC)O)O |
Product Overview
Neocarzinostatin (CAS 9014-02-2), with molecular formula C35H35NO12 and molecular weight 661.21594 g/mol. IUPAC: [(4S,6R,11R,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]tridec-1(13)-en-2,7-diyn-12-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate.