M6E
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 {7-[N'-(methylcarbamoyl)carbamimidamido]heptyl}carbamate |
| Formula: | C38 H67 N5 O10 |
| Formal charge: | 0 |
| Formula weight: | 753.966 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 {7-[N'-(methylcarbamoyl)carbamimidamido]heptyl}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-[7-[[N-(methylcarbamoyl)carbamimidoyl]amino]heptyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CNC(N/C(NCCCCCCCNC(=O)OC2C(C(=O)OC(CC)C(O)(C)C1C(C)C(OC(O1)(C)C)C(C)CC(O)(C)C(C2C)OCC#C)C)=N)=O |
| InChI | InChI | 1.03 | InChI=1S/C38H67N5O10/c1-12-21-49-30-25(5)29(51-35(46)42-20-18-16-14-15-17-19-41-33(39)43-34(45)40-11)26(6)32(44)50-27(13-2)38(10,48)31-24(4)28(52-36(7,8)53-31)23(3)22-37(30,9)47/h1,23-31,47-48H,13-22H2,2-11H3,(H,42,46)(H4,39,40,41,43,45)/t23-,24+,25+,26-,27-,28+,29+,30-,31-,37-,38-/m1/s1 |
| InChIKey | InChI | 1.03 | AQAYUMFDPSWMFV-BLJMIVIQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCCCCNC(=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)NCCCCCCCNC(=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(/NCCCCCCCNC(=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)NCCCCCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O |
