A1L3V
Summary
| Name: | (7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione |
| Formula: | C27 H31 N O9 |
| Formal charge: | 0 |
| Formula weight: | 513.536 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/t11-,14-,16-,17-,22+,27-/m0/s1 |
| InChIKey | InChI | 1.06 | XAMIMZAWZUSOPA-JIGXQNLBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1 |
| SMILES | CACTVS | 3.385 | CC[C]1(O)C[CH](O[CH]2C[CH](N)[CH](O)[CH](C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@]1(Cc2c(c(c3c(c2O)C(=O)c4cccc(c4C3=O)OC)O)[C@H](C1)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1(Cc2c(c(c3c(c2O)C(=O)c4cccc(c4C3=O)OC)O)C(C1)OC5CC(C(C(O5)C)O)N)O |
