WC9
Summary
| Name: | (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name) |
| Formula: | C25 H42 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 498.676 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (4~{S},5~{a}~{S},8~{S},8~{a}~{R})-4-(2-methylpropyl)-~{N}-[(1~{R},5~{Z},7~{R},8~{R},9~{R},10~{R},11~{S},12~{R})-7-methyl-10,11,12-tris(oxidanyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5~{a},6,7,8,8~{a}-octahydro-2~{H}-oxepino[2,3-c]pyrrole-8-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)CC1CC2CNC(C2OCC1)C(=O)NC1C2OC(SCCC=CC1C)C(O)C(O)C2O |
| InChI | InChI | 1.06 | InChI=1S/C25H42N2O6S/c1-13(2)10-15-7-8-32-22-16(11-15)12-26-18(22)24(31)27-17-14(3)6-4-5-9-34-25-21(30)19(28)20(29)23(17)33-25/h4,6,13-23,25-26,28-30H,5,7-12H2,1-3H3,(H,27,31)/b6-4-/t14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,25-/m1/s1 |
| InChIKey | InChI | 1.06 | GMONVEGLHZWYNO-JBYNEVPESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]3[C@H](C)\C=C/CCS[C@H]4O[C@H]3[C@H](O)[C@H](O)[C@H]4O)C1 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH]3[CH](C)C=CCCS[CH]4O[CH]3[CH](O)[CH](O)[CH]4O)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1/C=C\CCS[C@@H]2[C@@H]([C@H]([C@H]([C@@H]([C@@H]1NC(=O)[C@@H]3[C@H]4[C@@H](C[C@@H](CCO4)CC(C)C)CN3)O2)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C=CCCSC2C(C(C(C(C1NC(=O)C3C4C(CC(CCO4)CC(C)C)CN3)O2)O)O)O |
