9VG
Summary
| Name: | methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate |
| Formula: | C29 H19 N O7 |
| Formal charge: | 0 |
| Formula weight: | 493.464 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COC(=O)[C@H]=C(C)C21C3Nc6c(C1(O2)C(C#CC=CC#C3)O)cc(c4c6C(c5c(C4=O)cccc5)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C29H19NO7/c1-15(13-22(33)36-2)28-20-11-5-3-4-6-12-21(32)29(28,37-28)18-14-19(31)23-24(25(18)30-20)27(35)17-10-8-7-9-16(17)26(23)34/h3-4,7-10,13-14,20-21,30-32H,1-2H3/b4-3-,15-13+/t20-,21+,28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | VNWTWPJYWHYMNF-PUHZCEAISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)\C=C(/C)[C@@]12O[C@@]13[C@H](O)C#C\C=C/C#C[C@@H]2Nc4c3cc(O)c5C(=O)c6ccccc6C(=O)c45 |
| SMILES | CACTVS | 3.385 | COC(=O)C=C(C)[C]12O[C]13[CH](O)C#CC=CC#C[CH]2Nc4c3cc(O)c5C(=O)c6ccccc6C(=O)c45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C/C(=C\C(=O)OC)/[C@]12[C@@H]3C#C/C=C\C#C[C@H]([C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6ccccc6C5=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=CC(=O)OC)C12C3C#CC=CC#CC(C1(O2)c4cc(c5c(c4N3)C(=O)c6ccccc6C5=O)O)O |
