UDF
Summary
| Name: | ~{N}-[(3~{S},6~{S},12~{R},15~{S},16~{R},19~{S},22~{S},24~{R})-12-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethyl]-4,16-dimethyl-24-oxidanyl-2,5,11,14,18,21-hexakis(oxidanylidene)-19-phenyl-3-(phenylmethyl)-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide |
| Formula: | C43 H51 N10 O10 |
| Formal charge: | 0 |
| Formula weight: | 867.926 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(3~{S},6~{S},12~{R},15~{S},16~{R},19~{S},22~{S},24~{R})-12-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethyl]-4,16-dimethyl-24-oxidanyl-2,5,11,14,18,21-hexakis(oxidanylidene)-19-phenyl-3-(phenylmethyl)-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C43H51N10O10/c1-25-34(48-39(58)36-33(55)16-9-19-45-36)38(57)47-29(17-20-46-50-44)40(59)52-21-10-15-30(52)41(60)51(2)32(23-26-11-5-3-6-12-26)42(61)53-22-18-28(54)24-31(53)37(56)49-35(43(62)63-25)27-13-7-4-8-14-27/h3-9,11-14,16,19,25,28-32,34-35,44,54-55H,10,15,17-18,20-24H2,1-2H3,(H,47,57)(H,48,58)(H,49,56)/t25-,28-,29-,30+,31+,32+,34+,35+/m1/s1 |
| InChIKey | InChI | 1.06 | GGUGHAXGYRHUOM-RILDDUCRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1OC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](O)CCN2C(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H]4CCCN4C(=O)[C@@H](CCN=[N]=N)NC(=O)[C@H]1NC(=O)c5ncccc5O)c6ccccc6 |
| SMILES | CACTVS | 3.385 | C[CH]1OC(=O)[CH](NC(=O)[CH]2C[CH](O)CCN2C(=O)[CH](Cc3ccccc3)N(C)C(=O)[CH]4CCCN4C(=O)[CH](CCN=[N]=N)NC(=O)[CH]1NC(=O)c5ncccc5O)c6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC[C@H](C[C@H]3C(=O)N[C@H](C(=O)O1)c4ccccc4)O)Cc5ccccc5)C)CCN=[N]=N)NC(=O)c6c(cccn6)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(CC3C(=O)NC(C(=O)O1)c4ccccc4)O)Cc5ccccc5)C)CCN=[N]=N)NC(=O)c6c(cccn6)O |
