A1MAJ
Summary
| Name: | 20-deoxo-20-dihydrorosamicin |
| Synonyms: | (1~{S},2~{R},3~{R},7~{R},8~{S},9~{S},10~{S},12~{R},14~{E},16~{S})-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,10-diethyl-2,8,12,16-tetramethyl-7-oxidanyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione |
| Formula: | C31 H53 N O8 |
| Formal charge: | 0 |
| Formula weight: | 567.754 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{R},3~{R},7~{R},8~{S},9~{S},10~{S},12~{R},14~{E},16~{S})-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,10-diethyl-2,8,12,16-tetramethyl-7-oxidanyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H53NO8/c1-10-21-14-17(3)23(33)12-13-31(7)29(40-31)20(6)25(11-2)38-26(35)16-24(34)19(5)28(21)39-30-27(36)22(32(8)9)15-18(4)37-30/h12-13,17-22,24-25,27-30,34,36H,10-11,14-16H2,1-9H3/b13-12+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29+,30+,31+/m1/s1 |
| InChIKey | InChI | 1.06 | QBBYUEGIXAMUPX-KMVCCIAZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1C[C@@H](C)C(=O)\C=C\[C@]2(C)O[C@H]2[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C |
| SMILES | CACTVS | 3.385 | CC[CH]1C[CH](C)C(=O)C=C[C]2(C)O[CH]2[CH](C)[CH](CC)OC(=O)C[CH](O)[CH](C)[CH]1O[CH]3O[CH](C)C[CH]([CH]3O)N(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H]1C[C@H](C(=O)/C=C/[C@]2([C@@H](O2)[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C)O)CC)C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1CC(C(=O)C=CC2(C(O2)C(C(OC(=O)CC(C(C1OC3C(C(CC(O3)C)N(C)C)O)C)O)CC)C)C)C |
