DKN
Summary
| Name: | Disorazole Z |
| Formula: | C40 H46 N2 O12 |
| Formal charge: | 0 |
| Formula weight: | 746.799 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | methyl (~{E},2~{S},3~{S})-2-[(4~{S},6~{Z},8~{E},10~{E},18~{S},20~{Z},22~{E},24~{E})-18-[(~{E},2~{S},3~{S})-1-methoxy-2-methyl-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.1^{12,15}]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-2-methyl-3-oxidanyl-hex-4-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C40H46N2O12/c1-7-19-29(43)39(3,37(47)49-5)31-21-15-11-9-13-17-24-34-42-28(26-52-34)36(46)54-32(40(4,38(48)50-6)30(44)20-8-2)22-16-12-10-14-18-23-33-41-27(25-51-33)35(45)53-31/h7-20,23-26,29-32,43-44H,21-22H2,1-6H3/b13-9+,14-10+,15-11-,16-12-,19-7+,20-8+,23-18+,24-17+/t29-,30-,31-,32-,39-,40-/m0/s1 |
| InChIKey | InChI | 1.03 | JPGLRCPHPQBPKN-MEZWVJKXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@](C)([C@@H](O)\C=C\C)[C@@H]1C/C=C\C=C\C=C\c2occ(n2)C(=O)O[C@@H](C/C=C\C=C\C=C\c3occ(n3)C(=O)O1)[C@](C)([C@@H](O)\C=C\C)C(=O)OC |
| SMILES | CACTVS | 3.385 | COC(=O)[C](C)([CH](O)C=CC)[CH]1CC=CC=CC=Cc2occ(n2)C(=O)O[CH](CC=CC=CC=Cc3occ(n3)C(=O)O1)[C](C)([CH](O)C=CC)C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C/C=C/[C@H](O)[C@](C(=O)OC)([C@H]1OC(=O)c2nc(oc2)/C=C/C=C/C=C\C[C@H](OC(=O)c3nc(oc3)/C=C/C=C/C=C\C1)[C@@](C(=O)OC)([C@@H](O)/C=C/C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC=CC(C(C)(C1CC=CC=CC=Cc2nc(co2)C(=O)OC(CC=CC=CC=Cc3nc(co3)C(=O)O1)C(C)(C(C=CC)O)C(=O)OC)C(=O)OC)O |
