A1LYY
Summary
| Name: | (5~{Z})-3-[2-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]ethyl]-5-[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E})-2,7,11-trimethyl-13-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenylidene]furan-2-one |
| Synonyms: | Uriolide |
| Formula: | C40 H54 O5 |
| Formal charge: | 0 |
| Formula weight: | 614.854 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (5~{Z})-3-[2-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]ethyl]-5-[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E})-2,7,11-trimethyl-13-[(1~{S},4~{S},6~{R})-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]trideca-2,4,6,8,10,12-hexaenylidene]furan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C40H54O5/c1-27(15-12-16-28(2)19-20-40-38(7,8)25-33(42)26-39(40,9)45-40)13-10-11-14-29(3)21-34-23-31(36(43)44-34)17-18-35-30(4)22-32(41)24-37(35,5)6/h10-16,19-23,32-33,35,41-42H,17-18,24-26H2,1-9H3/b11-10+,15-12+,20-19+,27-13+,28-16+,29-14+,34-21-/t32-,33-,35-,39+,40-/m0/s1 |
| InChIKey | InChI | 1.06 | JVBLPSSXRSHBAY-OQINAPANSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=C/C=C/C=C(C)/C=C/1OC(=O)C(=C/1)CC[C@H]2C(=C[C@H](O)CC2(C)C)C)\C=C\C=C(C)\C=C\[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C |
| SMILES | CACTVS | 3.385 | CC(=CC=CC=C(C)C=C1OC(=O)C(=C1)CC[CH]2C(=C[CH](O)CC2(C)C)C)C=CC=C(C)C=C[C]34O[C]3(C)C[CH](O)CC4(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C[C@@H](CC([C@H]1CCC2=C/C(=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C)/C)/OC2=O)(C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CC(CC(C1CCC2=CC(=CC(=CC=CC=C(C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C)C)OC2=O)(C)C)O |
