A1IOF
Summary
| Name: | (2~{S},9~{S},12~{R},13~{S},14~{E},18~{R})-2-cyclohexyl-22,23-dimethoxy-12,18-dimethyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione |
| Formula: | C31 H45 N O8 |
| Formal charge: | 0 |
| Formula weight: | 559.691 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},9~{S},12~{R},13~{S},14~{E},18~{R})-2-cyclohexyl-22,23-dimethoxy-12,18-dimethyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H45NO8/c1-20-19-39-27-18-23(17-26(36-3)29(27)37-4)28(22-11-6-5-7-12-22)30(34)32-15-9-8-13-24(32)31(35)40-21(2)25(33)14-10-16-38-20/h10,14,17-18,20-22,24-25,28,33H,5-9,11-13,15-16,19H2,1-4H3/b14-10+/t20-,21-,24+,25+,28+/m1/s1 |
| InChIKey | InChI | 1.06 | GBAZELAFJDJGFT-DOMCBWBMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2cc(OC[C@@H](C)OC\C=C\[C@H](O)[C@@H](C)OC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)c1OC |
| SMILES | CACTVS | 3.385 | COc1cc2cc(OC[CH](C)OCC=C[CH](O)[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4)c1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1COc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](/C=C/CO1)O)C)C4CCCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1COc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)OC(C(C=CCO1)O)C)C4CCCCC4 |
