A1AR1
Summary
| Name: | 5-acetamido-8-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid |
| Formula: | C24 H38 N2 O18 |
| Formal charge: | 0 |
| Formula weight: | 642.561 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-acetamido-8-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R},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]-2,4-bis(oxidanyl)oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)NC1C(O)CC(O)(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/C24H38N2O18/c1-8(28)25-15-11(31)4-23(40,21(36)37)43-20(15)18(35)14(6-27)42-24(22(38)39)5-12(32)16(26-9(2)29)19(44-24)17(34)13(33)7-41-10(3)30/h11-20,27,31-35,40H,4-7H2,1-3H3,(H,25,28)(H,26,29)(H,36,37)(H,38,39)/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,23+,24+/m0/s1 |
| InChIKey | InChI | 1.06 | QVOOKWBBWNXZSQ-AWPLQUQCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)COC(C)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](CO)O[C]2(C[CH](O)[CH](NC(C)=O)[CH](O2)[CH](O)[CH](O)COC(C)=O)C(O)=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)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)O)O |
