A1EI6
Summary
| Name: | (7S,9R,10R)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4-methoxy-6,9,10,11-tetrakis(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione |
| Formula: | C27 H31 N O10 |
| Formal charge: | 0 |
| Formula weight: | 529.536 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (7~{S},9~{R},10~{R})-7-[(2~{R},4~{S},5~{S},6~{S})-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4-methoxy-6,9,10,11-tetrakis(oxidanyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H31NO10/c1-4-27(35)9-14(38-15-8-12(28)21(29)10(2)37-15)17-20(26(27)34)25(33)18-19(24(17)32)23(31)16-11(22(18)30)6-5-7-13(16)36-3/h5-7,10,12,14-15,21,26,29,32-35H,4,8-9,28H2,1-3H3/t10-,12-,14-,15-,21+,26+,27+/m0/s1 |
| InChIKey | InChI | 1.06 | CCPABUFJGOJNIN-RNULISHGSA-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)c3[C@H]1O |
| 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)c3[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@]1(C[C@@H](c2c(c(c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O)[C@H]1O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1(CC(c2c(c(c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O)C1O)OC5CC(C(C(O5)C)O)N)O |
