M6V
Summary
| Name: | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {4-[N'-(methylcarbamoyl)carbamimidamido]butyl}carbamate |
| Formula: | C35 H61 N5 O10 |
| Formal charge: | 0 |
| Formula weight: | 711.886 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {4-[N'-(methylcarbamoyl)carbamimidamido]butyl}carbamate (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | [(1S,2R,4R,5R,6S,7S,8R,11R,12R,13R,17S)-11-ethyl-2,4,6,8,12,15,15,17-octamethyl-4,12-bis(oxidanyl)-9-oxidanylidene-5-prop-2-ynoxy-10,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl] N-[4-[[N-(methylcarbamoyl)carbamimidoyl]amino]butyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(CCCCNC(=N)/NC(NC)=O)C(OC2C(C)C(OC(C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C2C)OCC#C)(O)C)CC)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C35H61N5O10/c1-12-18-46-27-22(5)26(48-32(43)39-17-15-14-16-38-30(36)40-31(42)37-11)23(6)29(41)47-24(13-2)35(10,45)28-21(4)25(49-33(7,8)50-28)20(3)19-34(27,9)44/h1,20-28,44-45H,13-19H2,2-11H3,(H,39,43)(H4,36,37,38,40,42)/t20-,21+,22+,23-,24-,25+,26+,27-,28-,34-,35-/m1/s1 |
| InChIKey | InChI | 1.03 | IRLKKNSSXICGJE-BWSSOXMQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O |
| SMILES | CACTVS | 3.385 | CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C(/NCCCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)\NC(=O)NC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O |
