Obsolete: GMY
Summary
| Name: | GELDANAMYCIN |
| Formula: | C29 H40 N2 O9 |
| Formal charge: | 0 |
| Formula weight: | 560.636 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4E,6Z,8S,9S,10E,12S,13R,14S,16S)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate |
| OpenEye OEToolkits | 1.7.6 | [(3S,5S,6R,7S,8E,10S,11S,12Z,14E)-5,11,21-trimethoxy-3,7,9,15-tetramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(OC)=C2C(=O)C(=C1)NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C |
| InChI | InChI | 1.03 | InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17-,22-,23-,24+,26-/m0/s1 |
| InChIKey | InChI | 1.03 | QTQAWLPCGQOSGP-JNTUZXSDSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H]1C[C@@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(N)=O)/C(=C/[C@H](C)[C@H]1O)C)C)C2=O |
| SMILES | CACTVS | 3.370 | CO[CH]1C[CH](C)CC2=C(OC)C(=O)C=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(=C[CH](C)[CH]1O)C)C)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\C)C)O)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC |
