BC2
Summary
| Name: | MACBECIN |
| Formula: | C30 H42 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 558.663 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4E,6Z,8S,9R,10E,12S,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate |
| OpenEye OEToolkits | 1.5.0 | [(8S,9R,10E,12S,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C=C2C(=O)C(=C1)NC(=O)C(=CC=CC(C(OC(=O)N)C(=CC(C)C(OC)C(OC)CC(C)C2OC)C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)\C(=C\C=C/[C@H](C)[C@@H](OC(N)=O)C(=C/[C@H](C)[C@H]1OC)/C)C)C2=O |
| SMILES | CACTVS | 3.341 | CO[CH]1C[CH](C)[CH](OC)C2=CC(=O)C=C(NC(=O)C(=CC=C[CH](C)[CH](OC(N)=O)C(=C[CH](C)[CH]1OC)C)C)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1C[C@@H]([C@@H]([C@H](\C=C(\[C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)C)C)OC(=O)N)/C)C)OC)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)C)OC(=O)N)C)C)OC)OC |
| InChI | InChI | 1.03 | InChI=1S/C30H42N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9?,17-11+,18-12+/t16-,19-,20-,24-,26+,27+,28+/m0/s1 |
| InChIKey | InChI | 1.03 | PLTGBUPHJAKFMA-CISVGLRTSA-N |
