A1CIM
Summary
| Name: | (2S,4S,5S,6S)-5-carbamoyl-4-hydroxy-6-{(1S)-1-hydroxy-1-[(2R,4S,5R)-4,5,6-trihydroxy-2-methoxyhexanamido]ethyl}-2-methoxyoxane-2-carboxylic acid |
| Formula: | C17 H30 N2 O12 |
| Formal charge: | 0 |
| Formula weight: | 454.426 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S,4S,5S,6S)-5-carbamoyl-4-hydroxy-6-{(1S)-1-hydroxy-1-[(2R,4S,5R)-4,5,6-trihydroxy-2-methoxyhexanamido]ethyl}-2-methoxyoxane-2-carboxylic acid (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S},4~{S},5~{S},6~{S})-5-aminocarbonyl-2-methoxy-6-[(1~{S})-1-[[(2~{R},4~{S},5~{R})-2-methoxy-4,5,6-tris(oxidanyl)hexanoyl]amino]-1-oxidanyl-ethyl]-4-oxidanyl-oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COC1(CC(O)C(C(O1)C(C)(O)NC(=O)C(CC(O)C(O)CO)OC)C(N)=O)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C17H30N2O12/c1-16(28,19-14(25)10(29-2)4-7(21)9(23)6-20)12-11(13(18)24)8(22)5-17(30-3,31-12)15(26)27/h7-12,20-23,28H,4-6H2,1-3H3,(H2,18,24)(H,19,25)(H,26,27)/t7-,8-,9+,10+,11-,12-,16-,17-/m0/s1 |
| InChIKey | InChI | 1.06 | NLOSFORGRBCEDF-JGMMATJMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H](C[C@H](O)[C@H](O)CO)C(=O)N[C@@](C)(O)[C@H]1O[C@](C[C@H](O)[C@@H]1C(N)=O)(OC)C(O)=O |
| SMILES | CACTVS | 3.385 | CO[CH](C[CH](O)[CH](O)CO)C(=O)N[C](C)(O)[CH]1O[C](C[CH](O)[CH]1C(N)=O)(OC)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@]([C@@H]1[C@H]([C@H](C[C@](O1)(C(=O)O)OC)O)C(=O)N)(NC(=O)[C@@H](C[C@@H]([C@@H](CO)O)O)OC)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C1C(C(CC(O1)(C(=O)O)OC)O)C(=O)N)(NC(=O)C(CC(C(CO)O)O)OC)O |
