Q0F
Summary
| Name: | [(1~{R},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-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] pent-4-enoate |
| Formula: | C33 H43 Cl N2 O9 |
| Formal charge: | 0 |
| Formula weight: | 647.156 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | [(1~{R},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-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] pent-4-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H43ClN2O9/c1-8-9-13-28(38)44-26-17-27(37)36(5)22-15-21(16-23(41-6)29(22)34)14-19(2)11-10-12-25(42-7)33(40)18-24(43-31(39)35-33)20(3)30-32(26,4)45-30/h8,10-12,15-16,20,24-26,30,40H,1,9,13-14,17-18H2,2-7H3,(H,35,39)/b12-10+,19-11+/t20-,24-,25-,26+,30+,32+,33+/m1/s1 |
| InChIKey | InChI | 1.06 | LEFRLETVDBIZOP-JPOUEXQWSA-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)CCC=C)[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)CCC=C)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | 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)CCC=C)C)\C)OC)(NC(=O)O2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)CCC=C)C)C)OC)(NC(=O)O2)O |
