A1MAI
Summary
| Name: | Rosamicin |
| Synonyms: | 2-[(1~{S},2~{R},3~{R},7~{R},8~{S},9~{S},10~{R},12~{R},16~{S})-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-2,8,12,16-tetramethyl-7-oxidanyl-5,13-bis(oxidanylidene)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]ethanal |
| Formula: | C31 H51 N O9 |
| Formal charge: | 0 |
| Formula weight: | 581.738 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(1~{S},2~{R},3~{R},7~{R},8~{S},9~{S},10~{R},12~{R},16~{S})-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-2,8,12,16-tetramethyl-7-oxidanyl-5,13-bis(oxidanylidene)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]ethanal |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29+,30+,31+/m1/s1 |
| InChIKey | InChI | 1.06 | IUPCWCLVECYZRV-JZMZINANSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\[C@]3(C)O[C@H]3[C@@H]1C |
| SMILES | CACTVS | 3.385 | CC[CH]1OC(=O)C[CH](O)[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](CC=O)C[CH](C)C(=O)C=C[C]3(C)O[CH]3[CH]1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H]1[C@H]([C@H]2[C@@](O2)(C=CC(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)CC=O)C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1C(C2C(O2)(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3C(C(CC(O3)C)N(C)C)O)CC=O)C)C)C |
