BKX
Summary
| Name: | (1S,2R,3R,5R,6R,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 (2S)-2-{methyl[3-(methyldisulfanyl)propanoyl]amino}propanoate (non-preferred name) |
| Formula: | C36 H50 Cl N3 O10 S2 |
| Formal charge: | 0 |
| Formula weight: | 784.379 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2R,3R,5R,6R,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 (2S)-2-{methyl[3-(methyldisulfanyl)propanoyl]amino}propanoate (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c42cc(c(Cl)c(N(C)C(CC(C1(C)C(O1)C(C)C3CC(C(OC)C=CC=C(C)C2)(NC(=O)O3)O)OC(C(C)N(C)C(=O)CCSSC)=O)=O)c4)OC |
| InChI | InChI | 1.03 | InChI=1S/C36H50ClN3O10S2/c1-20-11-10-12-27(47-8)36(45)19-26(48-34(44)38-36)21(2)32-35(4,50-32)28(49-33(43)22(3)39(5)29(41)13-14-52-51-9)18-30(42)40(6)24-16-23(15-20)17-25(46-7)31(24)37/h10-12,16-17,21-22,26-28,32,45H,13-15,18-19H2,1-9H3,(H,38,44)/b12-10+,20-11+/t21-,22+,26+,27-,28-,32-,35-,36+/m1/s1 |
| InChIKey | InChI | 1.03 | ZLUUPZXOPGORNG-SLSHKPKNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[C@@]3(C)O[C@@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4 |
| SMILES | CACTVS | 3.385 | CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)[CH](C)N(C)C(=O)CCSSC)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@H]([C@@]4([C@@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCSSC)C)C)OC)(NC(=O)O2)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCSSC)C)C)OC)(NC(=O)O2)O |
