TR8
Summary
| Name: | (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-) |
| Formula: | C32 H52 B N4 O10 |
| Formal charge: | -1 |
| Formula weight: | 663.587 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC([B-](O)(O)O)CCO)C3N2C(=O)C(NC(=O)OCC(C)(C)CCCCC1=CC=CC4C1CN(C(=O)OC(C2)C3)C4)C(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)C1NC(=O)OCC(C)(C)CCCCC2=CC=CC3CN(CC23)C(=O)OC4CC(N(C4)C1=O)C(=O)NC(CCO)[B-](O)(O)O |
| SMILES | CACTVS | 3.370 | CC(C)(C)C1NC(=O)OCC(C)(C)CCCCC2=CC=CC3CN(CC23)C(=O)OC4CC(N(C4)C1=O)C(=O)NC(CCO)[B-](O)(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | [B-](C(CCO)NC(=O)C1CC2CN1C(=O)C(NC(=O)OCC(CCCCC3=CC=CC4C3CN(C4)C(=O)O2)(C)C)C(C)(C)C)(O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | [B-](C(CCO)NC(=O)C1CC2CN1C(=O)C(NC(=O)OCC(CCCCC3=CC=CC4C3CN(C4)C(=O)O2)(C)C)C(C)(C)C)(O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C32H52BN4O10/c1-31(2,3)26-28(40)37-17-22(15-24(37)27(39)34-25(12-14-38)33(43,44)45)47-30(42)36-16-21-11-8-10-20(23(21)18-36)9-6-7-13-32(4,5)19-46-29(41)35-26/h8,10-11,21-26,38,43-45H,6-7,9,12-19H2,1-5H3,(H,34,39)(H,35,41)/q-1 |
| InChIKey | InChI | 1.03 | TWUMYENOHGWFCN-UHFFFAOYSA-N |
