A1AR2
Summary
| Name: | 5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranose |
| Formula: | C30 H48 N2 O23 |
| Formal charge: | 0 |
| Formula weight: | 804.702 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranose |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{S},2~{R})-2-[(2~{S},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-3-acetyloxy-1,2-bis(oxidanyl)propyl]-2-carboxy-4-oxidanyl-oxan-2-yl]oxy-1,3-bis(oxidanyl)propyl]-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(O)C2O)(OC1C(O)C(CO)OC1(CC(O)C(NC(C)=O)C(O1)C(O)C(O)COC(C)=O)C(=O)O)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C30H48N2O23/c1-9(35)31-17-12(38)4-29(27(46)47,53-23(17)19(41)14(40)8-50-11(3)37)52-16(7-34)21(43)24-18(32-10(2)36)13(39)5-30(54-24,28(48)49)55-25-20(42)15(6-33)51-26(45)22(25)44/h12-26,33-34,38-45H,4-8H2,1-3H3,(H,31,35)(H,32,36)(H,46,47)(H,48,49)/t12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,29+,30-/m0/s1 |
| InChIKey | InChI | 1.06 | ALEOESPMSZWCJB-UWTPESSMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)C(O)=O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)C[C](O[CH](CO)[CH](O)[CH]2O[C](C[CH](O)[CH]2NC(C)=O)(O[CH]3[CH](O)[CH](O)O[CH](CO)[CH]3O)C(O)=O)(O[CH]1[CH](O)[CH](O)COC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](COC(=O)C)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(CC(OC1C(C(CO)OC2(CC(C(C(O2)C(C(COC(=O)C)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)OC3C(C(OC(C3O)O)CO)O)O |
