8WE
Summary
| Name: | (2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide |
| Formula: | C29 H45 N O6 |
| Formal charge: | 0 |
| Formula weight: | 503.671 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H45NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-7,13,18,20-21,24-26,29,34H,8-12,14-17,19H2,1-4H3,(H,30,32)/b6-5+,13-7-,22-18+/t20-,21-,24+,25+,26+,29+/m1/s1 |
| InChIKey | InChI | 1.03 | WSHDEXCLDGAKJW-NFPHSYLMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C\C=C\C=C/C(=O)N[C@@H](O)[C@@H]1CC(=C/[C@@H]2C[C@H](C)C[C@H](CCCC(=O)C[C@H](C)CCCC(=O)O1)O2)/C |
| SMILES | CACTVS | 3.385 | CC=CC=CC(=O)N[CH](O)[CH]1CC(=C[CH]2C[CH](C)C[CH](CCCC(=O)C[CH](C)CCCC(=O)O1)O2)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C/C=C/C=C\C(=O)N[C@H]([C@@H]1C/C(=C/[C@@H]2C[C@@H](C[C@@H](O2)CCCC(=O)C[C@@H](CCCC(=O)O1)C)C)/C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC=CC=CC(=O)NC(C1CC(=CC2CC(CC(O2)CCCC(=O)CC(CCCC(=O)O1)C)C)C)O |
