UDU
Summary
| Name: | N-{(4R,6R,9S,10R,13S,15aS,17R,20R,22S,24aS)-22-benzyl-6-[2-(4-{[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]methyl}-1H-1,2,3-triazol-1-yl)ethyl]-17-hydroxy-10,23-dimethyl-5,8,12,15,21,24-hexaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamide |
| Formula: | C73 H88 F N13 O16 |
| Formal charge: | 0 |
| Formula weight: | 1422.556 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(4R,6R,9S,10R,13S,15aS,17R,20R,22S,24aS)-22-benzyl-6-[2-(4-{[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]methyl}-1H-1,2,3-triazol-1-yl)ethyl]-17-hydroxy-10,23-dimethyl-5,8,12,15,21,24-hexaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(3~{S},6~{S},12~{R},15~{S},16~{R},19~{S},22~{S},24~{R})-12-[2-[4-[[(7~{R},10~{R},11~{R},12~{E},17~{E},19~{E},21~{S},23~{R})-23-fluoranyl-19-methyl-21-oxidanyl-2,8,14-tris(oxidanylidene)-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),12,17,19,25(28)-pentaen-11-yl]methyl]-1,2,3-triazol-1-yl]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 |
| SMILES | ACDLabs | 12.01 | CC1=CC(O)CC(F)Cc2nc(co2)C(=O)N2CCCC2C(=O)OC(C(C)C)C(C=CC(=O)NCC=C1)Cc1cn(nn1)CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC(=O)C2CC(O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C73H88FN13O16/c1-42(2)64-47(24-25-59(91)75-28-12-16-43(3)34-51(89)37-48(74)38-60-77-53(41-101-60)69(96)86-31-15-22-55(86)72(99)103-64)36-49-40-84(82-81-49)32-27-52-68(95)85-30-14-21-54(85)70(97)83(5)57(35-45-17-8-6-9-18-45)71(98)87-33-26-50(88)39-56(87)65(92)80-62(46-19-10-7-11-20-46)73(100)102-44(4)61(66(93)78-52)79-67(94)63-58(90)23-13-29-76-63/h6-13,16-20,23-25,29,34,40-42,44,47-48,50-52,54-57,61-62,64,88-90H,14-15,21-22,26-28,30-33,35-39H2,1-5H3,(H,75,91)(H,78,93)(H,79,94)(H,80,92)/b16-12+,25-24+,43-34+/t44-,47+,48-,50-,51-,52-,54+,55-,56+,57+,61+,62+,64-/m1/s1 |
| InChIKey | InChI | 1.06 | AKWYIICERUUSEV-ICXLGISRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1Cc4cn(CC[C@H]5NC(=O)[C@@H](NC(=O)c6ncccc6O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]7C[C@H](O)CCN7C(=O)[C@H](Cc8ccccc8)N(C)C(=O)[C@@H]9CCCN9C5=O)c%10ccccc%10)nn4)n3 |
| SMILES | CACTVS | 3.385 | CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1Cc4cn(CC[CH]5NC(=O)[CH](NC(=O)c6ncccc6O)[CH](C)OC(=O)[CH](NC(=O)[CH]7C[CH](O)CCN7C(=O)[CH](Cc8ccccc8)N(C)C(=O)[CH]9CCCN9C5=O)c%10ccccc%10)nn4)n3 |
| 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)CCn6cc(nn6)C[C@@H]7/C=C/C(=O)NC/C=C/C(=C/[C@H](C[C@H](Cc8nc(co8)C(=O)N9CCC[C@@H]9C(=O)O[C@@H]7C(C)C)F)O)/C)NC(=O)c1c(cccn1)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)CCn6cc(nn6)CC7C=CC(=O)NCC=CC(=CC(CC(Cc8nc(co8)C(=O)N9CCCC9C(=O)OC7C(C)C)F)O)C)NC(=O)c1c(cccn1)O |
