M5U
Summary
| Name: | dimethyl 2,2'-((12Z,122Z,4S,6Z,8E,10E,15S,17Z,19E,21E)-2,13-dioxo-3,14-dioxa-1(4,2),12(2,4)-dioxazolacyclodocosaphane-6,8,10,17,19,21-hexaene-4,15-diyl)(2S,2'S,3S,3'S,4E,4'E)-bis(3-hydroxyhex-4-enoate) |
| Synonyms: | methyl (E,2S,3S)-2-[(4S,6Z,8E,10E,18S,20Z,22E,24E)-18-[(E,2S,3S)-1-methoxy-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]-3-oxidanyl-hex-4-enoate |
| Formula: | C38 H42 N2 O12 |
| Formal charge: | 0 |
| Formula weight: | 718.746 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 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-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]-3-oxidanyl-hex-4-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C38H42N2O12/c1-5-17-27(41)33(37(45)47-3)29-19-13-9-7-11-15-22-32-40-26(24-50-32)36(44)52-30(34(38(46)48-4)28(42)18-6-2)20-14-10-8-12-16-21-31-39-25(23-49-31)35(43)51-29/h5-18,21-24,27-30,33-34,41-42H,19-20H2,1-4H3/b11-7+,12-8+,13-9-,14-10-,17-5+,18-6+,21-16+,22-15+/t27-,28-,29-,30-,33-,34-/m0/s1 |
| InChIKey | InChI | 1.06 | ILLJCNVLLYJJLU-RNYWGXLASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@H]([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@H]([C@@H](O)\C=C\C)C(=O)OC |
| SMILES | CACTVS | 3.385 | COC(=O)[CH]([CH](O)C=CC)[CH]1CC=CC=CC=Cc2occ(n2)C(=O)O[CH](CC=CC=CC=Cc3occ(n3)C(=O)O1)[CH]([CH](O)C=CC)C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C/C=C/[C@H](O)[C@H](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@@H](C(=O)OC)[C@@H](O)/C=C/C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC=CC(C(C1CC=CC=CC=Cc2nc(co2)C(=O)OC(CC=CC=CC=Cc3nc(co3)C(=O)O1)C(C(C=CC)O)C(=O)OC)C(=O)OC)O |
