5KI
Summary
| Name: | (1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-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),11,13,16,18,21(25)-hexaen-6-yl acetate |
| Formula: | C30 H37 Cl N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 589.076 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2R,3S,5S,6S,16E,18E,20R)-11-chloro-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),11,13,16,18,21(25)-hexaen-6-yl acetate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C3=CC(OC(=O)N3)C(C)C3OC13C)cc(OC)c2Cl |
| InChI | InChI | 1.03 | InChI=1S/C30H37ClN2O8/c1-16-9-8-10-22(37-6)20-14-23(40-29(36)32-20)17(2)28-30(4,41-28)25(39-18(3)34)15-26(35)33(5)21-12-19(11-16)13-24(38-7)27(21)31/h8-10,12-14,17,22-23,25,28H,11,15H2,1-7H3,(H,32,36)/b10-8+,16-9+/t17-,22-,23+,25+,28+,30+/m1/s1 |
| InChIKey | InChI | 1.03 | MVFCDTMJUYOERT-DQZPQSCGSA-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(C)=O)[C@]3(C)O[C@H]3[C@H](C)[C@H]4OC(=O)NC1=C4 |
| SMILES | CACTVS | 3.385 | CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(C)=O)[C]3(C)O[CH]3[CH](C)[CH]4OC(=O)NC1=C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | 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)C)\C)OC)NC(=O)O2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C2C=C(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C)C)C)OC)NC(=O)O2 |
