A1DJS
Summary
| Name: | (1M,9S,13S,16S,19S,21S,25S,32M)-32-{5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-15,29,29-trimethyl-10-(3-methyloxetane-3-carbonyl)-16-(propan-2-yl)-33-(2,2,2-trifluoroethyl)-7,27-dioxa-10,15,18,21,33,39-hexaazaheptacyclo[29.5.2.1~2,6~.1~4,19~.1~21,25~.0~9,13~.0~34,38~]hentetraconta-1(36),2(41),3,5,31,34,37-heptaene-14,17,20,26-tetrone (non-preferred name) |
| Formula: | C62 H79 F3 N8 O9 |
| Formal charge: | 0 |
| Formula weight: | 1137.334 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1M,9S,13S,16S,19S,21S,25S,32M)-32-{5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-15,29,29-trimethyl-10-(3-methyloxetane-3-carbonyl)-16-(propan-2-yl)-33-(2,2,2-trifluoroethyl)-7,27-dioxa-10,15,18,21,33,39-hexaazaheptacyclo[29.5.2.1~2,6~.1~4,19~.1~21,25~.0~9,13~.0~34,38~]hentetraconta-1(36),2(41),3,5,31,34,37-heptaene-14,17,20,26-tetrone (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | (9~{S},13~{S},16~{S},19~{S},25~{S})-32-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1~{S})-1-methoxyethyl]pyridin-3-yl]-15,29,29-trimethyl-10-(3-methyloxetan-3-yl)carbonyl-16-propan-2-yl-33-[2,2,2-tris(fluoranyl)ethyl]-7,27-dioxa-10,15,18,21,33,39-hexazaheptacyclo[29.5.2.1^{2,6}.1^{4,19}.1^{21,25}.0^{9,13}.0^{34,38}]hentetraconta-1(37),2(41),3,5,31,34(38),35-heptaene-14,17,20,26-tetrone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(OC)c1ncc(cc1c1n(CC(F)(F)F)c2ccc3cc2c1CC(C)(C)COC(=O)C1CCCN(N1)C(=O)C1NC(=O)C(C(C)C)N(C)C(=O)C2CCN(C(=O)C4(C)COC4)C2COc2cc3cc(C1)c2)C1CCN(CC1)C1CC1 |
| InChI | InChI | 1.06 | InChI=1S/C62H79F3N8O9/c1-35(2)53-55(74)67-49-24-37-22-40(25-43(23-37)81-30-51-44(56(75)69(53)7)17-21-71(51)59(78)61(6)33-80-34-61)39-11-14-50-45(26-39)47(28-60(4,5)32-82-58(77)48-10-9-18-73(68-48)57(49)76)54(72(50)31-62(63,64)65)46-27-41(29-66-52(46)36(3)79-8)38-15-19-70(20-16-38)42-12-13-42/h11,14,22-23,25-27,29,35-36,38,42,44,48-49,51,53,68H,9-10,12-13,15-21,24,28,30-34H2,1-8H3,(H,67,74)/t36-,44-,48-,49-,51+,53-/m0/s1 |
| InChIKey | InChI | 1.06 | PQLCJKAFQBWNID-AGMSUWQGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H](C)c1ncc(cc1c2n(CC(F)(F)F)c3ccc4cc3c2CC(C)(C)COC(=O)[C@@H]5CCC[N@](N5)C(=O)[C@@H]6Cc7cc(OC[C@@H]8[C@H](CCN8C(=O)C9(C)COC9)C(=O)N(C)[C@@H](C(C)C)C(=O)N6)cc4c7)C%10CCN(CC%10)C%11CC%11 |
| SMILES | CACTVS | 3.385 | CO[CH](C)c1ncc(cc1c2n(CC(F)(F)F)c3ccc4cc3c2CC(C)(C)COC(=O)[CH]5CCC[N](N5)C(=O)[CH]6Cc7cc(OC[CH]8[CH](CCN8C(=O)C9(C)COC9)C(=O)N(C)[CH](C(C)C)C(=O)N6)cc4c7)C%10CCN(CC%10)C%11CC%11 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@H](c1c(cc(cn1)C2CCN(CC2)C3CC3)c4c5c6cc(ccc6n4CC(F)(F)F)-c7cc8cc(c7)OC[C@@H]9[C@H](CCN9C(=O)C1(COC1)C)C(=O)N([C@H](C(=O)N[C@@H](C8)C(=O)N1CCC[C@H](N1)C(=O)OCC(C5)(C)C)C(C)C)C)OC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)C1C(=O)NC2Cc3cc(cc(c3)OCC4C(CCN4C(=O)C5(COC5)C)C(=O)N1C)-c6ccc7c(c6)c(c(n7CC(F)(F)F)c8cc(cnc8C(C)OC)C9CCN(CC9)C1CC1)CC(COC(=O)C1CCCN(C2=O)N1)(C)C |
