9UE
Summary
| Name: | Jasplakinolide |
| Formula: | C36 H45 Br N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 709.67 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (4~{R},7~{R},10~{S},13~{S},15~{E},17~{R},19~{S})-7-[(2-bromanyl-1~{H}-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1 |
| InChIKey | InChI | 1.03 | GQWYWHOHRVVHAP-DHKPLNAMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@H](C)\C=C(/C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4 |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](C)C=C(C)C[CH](C)C(=O)N[CH](C)C(=O)N(C)[CH](Cc2c(Br)[nH]c3ccccc23)C(=O)N[CH](CC(=O)O1)c4ccc(O)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)Cc2c3ccccc3[nH]c2Br)c4ccc(cc4)O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)Cc2c3ccccc3[nH]c2Br)c4ccc(cc4)O)C |
