A1L1G
Summary
| Name: | (1~{R},3~{S})-6-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{Z},17~{E})-16-(hydroxymethyl)-3,7,12-trimethyl-18-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethyl-cyclohexane-1,3-diol |
| Formula: | C40 H56 O5 |
| Formal charge: | 0 |
| Formula weight: | 616.87 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R},3~{S})-6-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{Z},17~{E})-16-(hydroxymethyl)-3,7,12-trimethyl-18-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethyl-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C40H56O5/c1-29(16-12-17-31(3)20-21-35-36(4,5)24-33(42)26-38(35,8)44)14-10-11-15-30(2)18-13-19-32(28-41)22-23-40-37(6,7)25-34(43)27-39(40,9)45-40/h10-20,22-23,33-34,41-44H,24-28H2,1-9H3/b11-10+,16-12+,18-13+,23-22+,29-14+,30-15+,31-17+,32-19-/t21-,33+,34+,38-,39-,40+/m1/s1 |
| InChIKey | InChI | 1.06 | OWWSPDNLRSCPIS-XZHZJERWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=C/C=C/C=C(C)/C=C/C=C(CO)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C=C\C=C(C)\[CH]=[C@@]=[C]3C(C)(C)C[C@H](O)C[C@@]3(C)O |
| SMILES | CACTVS | 3.385 | CC(=CC=CC=C(C)C=CC=C(CO)C=C[C]12O[C]1(C)C[CH](O)CC2(C)C)C=CC=C(C)[CH]=[C]=[C]3C(C)(C)C[CH](O)C[C]3(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C(=C\C=C\C=C(/C)\C=C\C=C(/CO)\C=C\[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)O)(C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CC=CC=C(C)C=CC=C(CO)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C |
