T2W
Summary
| Name: | [(~{Z},2~{S})-5-[[4-[(2~{E},4~{E})-3-methyl-5-[(2~{S},4~{R})-4,6,6-trimethyl-4-oxidanyl-oxan-2-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxidanylidene-pent-3-en-2-yl] ~{N}-methylcarbamate |
| Formula: | C27 H44 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 476.649 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(~{Z},2~{S})-5-[[4-[(2~{E},4~{E})-3-methyl-5-[(2~{S},4~{R})-4,6,6-trimethyl-4-oxidanyl-oxan-2-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxidanylidene-pent-3-en-2-yl] ~{N}-methylcarbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H44N2O5/c1-19(8-15-23-17-27(5,32)18-26(3,4)34-23)7-10-21-11-13-22(14-12-21)29-24(30)16-9-20(2)33-25(31)28-6/h7-9,15-16,20-23,32H,10-14,17-18H2,1-6H3,(H,28,31)(H,29,30)/b15-8+,16-9-,19-7+/t20-,21-,22+,23+,27+/m0/s1 |
| InChIKey | InChI | 1.03 | WXUPGKFMAYJXHQ-PSSYVFDHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)O[C@@H](C)\C=C/C(=O)N[C@H]1CC[C@H](CC1)C\C=C(C)\C=C\[C@@H]2C[C@@](C)(O)CC(C)(C)O2 |
| SMILES | CACTVS | 3.385 | CNC(=O)O[CH](C)C=CC(=O)N[CH]1CC[CH](CC1)CC=C(C)C=C[CH]2C[C](C)(O)CC(C)(C)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](/C=C\C(=O)NC1CCC(CC1)C/C=C(\C)/C=C/[C@@H]2C[C@@](CC(O2)(C)C)(C)O)OC(=O)NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C=CC(=O)NC1CCC(CC1)CC=C(C)C=CC2CC(CC(O2)(C)C)(C)O)OC(=O)NC |
