MFF
Summary
| Name: | methyl (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{S})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoate |
| Formula: | C29 H48 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 504.702 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{S})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H48N2O5/c1-7-9-27-22(5)26(33)18-28(36-27)25(31)11-8-10-19(2)14-21(4)15-20(3)12-13-24(32)16-23(30)17-29(34)35-6/h7-13,15,21-28,32-33H,14,16-18,30-31H2,1-6H3/b9-7+,11-8+,13-12+,19-10+,20-15-/t21-,22+,23+,24+,25+,26-,27+,28+/m1/s1 |
| InChIKey | InChI | 1.06 | PLLUXUKFSITXBR-MOCDELMQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)C[C@@H](N)C[C@@H](O)\C=C\C(C)=C/[C@H](C)CC(/C)=C/C=C/[C@H](N)[C@@H]1C[C@@H](O)[C@H](C)[C@@H](O1)/C=C/C |
| SMILES | CACTVS | 3.385 | COC(=O)C[CH](N)C[CH](O)C=CC(C)=C[CH](C)CC(C)=CC=C[CH](N)[CH]1C[CH](O)[CH](C)[CH](O1)C=CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C=C/[C@H]1[C@H]([C@@H](C[C@H](O1)[C@H](/C=C/C=C(\C)/C[C@@H](C)/C=C(/C)\C=C\[C@@H](C[C@@H](CC(=O)OC)N)O)N)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC=CC1C(C(CC(O1)C(C=CC=C(C)CC(C)C=C(C)C=CC(CC(CC(=O)OC)N)O)N)O)C |
