5D6
Summary
| Name: | orthoformimycin |
| Formula: | C25 H37 N3 O10 |
| Formal charge: | 0 |
| Formula weight: | 539.575 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3S)-2-{[(2R,3aS,4R,5S,6S,7R,7aR)-4-(dimethylamino)-5-({(2E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoyl}amino)-6,7-dihydroxyhexahydro-1,3-benzodioxol-2-yl]oxy}-3,4-dihydroxybutanoic acid |
| OpenEye OEToolkits | 1.9.2 | (2S,3S)-2-[[(2R,3aS,4R,5S,6S,7R,7aR)-4-(dimethylamino)-5-[[(E)-3-[4-(dimethylamino)phenyl]-2-methyl-prop-2-enoyl]amino]-6,7-bis(oxidanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]oxy]-3,4-bis(oxidanyl)butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O1C(OC3C1C(C(C(NC(=O)C(=[C@H]c2ccc(cc2)N(C)C)C)C3N(C)C)O)O)OC(C(O)CO)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C25H37N3O10/c1-12(10-13-6-8-14(9-7-13)27(2)3)23(33)26-16-17(28(4)5)21-22(19(32)18(16)31)38-25(37-21)36-20(24(34)35)15(30)11-29/h6-10,15-22,25,29-32H,11H2,1-5H3,(H,26,33)(H,34,35)/b12-10+/t15-,16-,17+,18-,19+,20-,21-,22+,25+/m0/s1 |
| InChIKey | InChI | 1.03 | LPVLOXICDYAAJH-LWTHLLSHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)[C@@H]1[C@H](NC(=O)\C(C)=C\c2ccc(cc2)N(C)C)[C@H](O)[C@@H](O)[C@H]3O[C@@H](O[C@@H]13)O[C@@H]([C@@H](O)CO)C(O)=O |
| SMILES | CACTVS | 3.385 | CN(C)[CH]1[CH](NC(=O)C(C)=Cc2ccc(cc2)N(C)C)[CH](O)[CH](O)[CH]3O[CH](O[CH]13)O[CH]([CH](O)CO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C/C(=C\c1ccc(cc1)N(C)C)/C(=O)N[C@H]2[C@H]([C@H]3[C@@H]([C@@H]([C@H]2O)O)O[C@@H](O3)O[C@@H]([C@H](CO)O)C(=O)O)N(C)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=Cc1ccc(cc1)N(C)C)C(=O)NC2C(C3C(C(C2O)O)OC(O3)OC(C(CO)O)C(=O)O)N(C)C |
