7AK
Summary
| Name: | (+)-Discodermolide |
| Formula: | C33 H55 N O8 |
| Formal charge: | 0 |
| Formula weight: | 593.792 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | [(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-19-[(2~{S},3~{R},4~{S},5~{R})-3,5-dimethyl-4-oxidanyl-6-oxidanylidene-oxan-2-yl]-5,7,9,11,13,15-hexamethyl-8,14,18-tris(oxidanyl)nonadeca-1,3,11,16-tetraen-6-yl] carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1 |
| InChIKey | InChI | 1.03 | AADVCYNFEREWOS-OBRABYBLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CC(\C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](OC(N)=O)[C@@H](C)\C=C/C=C |
| SMILES | CACTVS | 3.385 | C[CH](CC(C)=C[CH](C)[CH](O)[CH](C)C=C[CH](O)C[CH]1OC(=O)[CH](C)[CH](O)[CH]1C)[CH](O)[CH](C)[CH](OC(N)=O)[CH](C)C=CC=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C[C@H]1[C@@H](OC(=O)[C@@H]([C@H]1O)C)C[C@@H](/C=C\[C@H](C)[C@@H]([C@@H](C)/C=C(/C)\C[C@H](C)[C@H]([C@H](C)[C@H]([C@@H](C)/C=C\C=C)OC(=O)N)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC1C(OC(=O)C(C1O)C)CC(C=CC(C)C(C(C)C=C(C)CC(C)C(C(C)C(C(C)C=CC=C)OC(=O)N)O)O)O |
