5JH
Summary
| Name: | (1R,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl heptanoate |
| Formula: | C35 H49 Cl N2 O9 |
| Formal charge: | 0 |
| Formula weight: | 677.225 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl heptanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCCCCC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C3(O)CC(OC(=O)N3)C(C)C3OC13C)cc(OC)c2Cl |
| InChI | InChI | 1.03 | InChI=1S/C35H49ClN2O9/c1-8-9-10-11-15-30(40)46-28-19-29(39)38(5)24-17-23(18-25(43-6)31(24)36)16-21(2)13-12-14-27(44-7)35(42)20-26(45-33(41)37-35)22(3)32-34(28,4)47-32/h12-14,17-18,22,26-28,32,42H,8-11,15-16,19-20H2,1-7H3,(H,37,41)/b14-12+,21-13+/t22-,26-,27-,28+,32+,34+,35+/m1/s1 |
| InChIKey | InChI | 1.03 | JUHLWCCZKVSYLI-QJSOEFEUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCC(=O)O[C@H]1CC(=O)N(C)c2cc(C/C(=C/C=C/[C@@H](OC)[C@@]3(O)C[C@@H](OC(=O)N3)[C@@H](C)[C@@H]4O[C@@]14C)C)cc(OC)c2Cl |
| SMILES | CACTVS | 3.385 | CCCCCCC(=O)O[CH]1CC(=O)N(C)c2cc(CC(=CC=C[CH](OC)[C]3(O)C[CH](OC(=O)N3)[CH](C)[CH]4O[C]14C)C)cc(OC)c2Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCC(=O)O[C@H]1CC(=O)N(c2cc(cc(c2Cl)OC)C/C(=C/C=C/[C@H]([C@]3(C[C@H]([C@H]([C@H]4[C@]1(O4)C)C)OC(=O)N3)O)OC)/C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCC(=O)OC1CC(=O)N(c2cc(cc(c2Cl)OC)CC(=CC=CC(C3(CC(C(C4C1(O4)C)C)OC(=O)N3)O)OC)C)C |
