D1S
Summary
| Name: | (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino)propyl]amino}-13-hydroxy-8,14-dimethoxy-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 |
| Formula: | C33 H50 N4 O8 |
| Formal charge: | 0 |
| Formula weight: | 630.772 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino)propyl]amino}-13-hydroxy-8,14-dimethoxy-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 | 1.7.0 | [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[3-(dimethylamino)propylamino]-13-hydroxy-8,14-dimethoxy-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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(NCCCN(C)C)=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 |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H]1C[C@H](C)CC2=C(NCCCN(C)C)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(NCCCN(C)C)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 | 1.7.0 | 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)NCCCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCN(C)C)C)OC)OC(=O)N)C)C)O)OC |
| InChI | InChI | 1.03 | InChI=1S/C33H50N4O8/c1-19-15-23-28(35-13-10-14-37(5)6)25(38)18-24(30(23)40)36-32(41)20(2)11-9-12-26(43-7)31(45-33(34)42)22(4)17-21(3)29(39)27(16-19)44-8/h9,11-12,17-19,21,26-27,29,31,35,39H,10,13-16H2,1-8H3,(H2,34,42)(H,36,41)/b12-9-,20-11+,22-17+/t19-,21+,26+,27+,29-,31+/m1/s1 |
| InChIKey | InChI | 1.03 | UNPSMUMJWYZQHC-CYVBNFEDSA-N |
