82W
Summary
| Name: | [(1~{S},3~{R},4~{R},5~{R},6~{R},7~{S},8~{R},11~{S},13~{S},16~{S},17~{R},18~{E})-13-methoxy-5,17,19-trimethyl-6-oxidanyl-16-[(1~{R})-1-oxidanylethyl]-14-oxidanylidene-2,15-dioxatetracyclo[9.8.0.0^{1,7}.0^{3,8}]nonadeca-9,18-dien-4-yl] 1~{H}-pyrrole-2-carboxylate |
| Formula: | C28 H37 N O8 |
| Formal charge: | 0 |
| Formula weight: | 515.595 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | [(1~{S},3~{R},4~{R},5~{R},6~{R},7~{S},8~{R},11~{S},13~{S},16~{S},17~{R},18~{E})-13-methoxy-5,17,19-trimethyl-6-oxidanyl-16-[(1~{R})-1-oxidanylethyl]-14-oxidanylidene-2,15-dioxatetracyclo[9.8.0.0^{1,7}.0^{3,8}]nonadeca-9,18-dien-4-yl] 1~{H}-pyrrole-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H37NO8/c1-13-11-14(2)28-17(12-20(34-5)27(33)35-23(13)16(4)30)8-9-18-21(28)22(31)15(3)24(25(18)37-28)36-26(32)19-7-6-10-29-19/h6-11,13,15-18,20-25,29-31H,12H2,1-5H3/b14-11+/t13-,15-,16-,17-,18-,20+,21+,22-,23+,24-,25-,28+/m1/s1 |
| InChIKey | InChI | 1.06 | YEUSSARNQQYBKH-SIMZXIQRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1C[C@H]2C=C[C@H]3[C@H]4O[C@@]2([C@@H]3[C@H](O)[C@@H](C)[C@H]4OC(=O)c5[nH]ccc5)C(=C/[C@@H](C)[C@H](OC1=O)[C@@H](C)O)/C |
| SMILES | CACTVS | 3.385 | CO[CH]1C[CH]2C=C[CH]3[CH]4O[C]2([CH]3[CH](O)[CH](C)[CH]4OC(=O)c5[nH]ccc5)C(=C[CH](C)[CH](OC1=O)[CH](C)O)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1/C=C(/[C@]23[C@@H](C[C@@H](C(=O)O[C@@H]1[C@@H](C)O)OC)C=C[C@@H]4[C@H]2[C@@H]([C@H]([C@H]([C@@H]4O3)OC(=O)c5ccc[nH]5)C)O)\C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C=C(C23C(CC(C(=O)OC1C(C)O)OC)C=CC4C2C(C(C(C4O3)OC(=O)c5ccc[nH]5)C)O)C |
