A1JRA
Summary
| Name: | Myxoglucamide A |
| Synonyms: | (2~{S})-2-[[(4~{R})-4-[[(13~{S})-13-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-14-methyl-pentadecanoyl]amino]-2-oxidanylidene-hexanoyl]amino]butanoic acid |
| Formula: | C32 H58 N2 O11 |
| Formal charge: | 0 |
| Formula weight: | 646.81 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(4~{R})-4-[[(13~{S})-13-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-14-methyl-pentadecanoyl]amino]-2-oxidanylidene-hexanoyl]amino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H58N2O11/c1-5-21(18-23(36)30(41)34-22(6-2)31(42)43)33-26(37)17-15-13-11-9-7-8-10-12-14-16-24(20(3)4)44-32-29(40)28(39)27(38)25(19-35)45-32/h20-22,24-25,27-29,32,35,38-40H,5-19H2,1-4H3,(H,33,37)(H,34,41)(H,42,43)/t21-,22+,24+,25-,27-,28+,29-,32-/m1/s1 |
| InChIKey | InChI | 1.06 | KXFAJAFBXHWZRG-DJLYUYRHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](CC(=O)C(=O)N[C@@H](CC)C(O)=O)NC(=O)CCCCCCCCCCC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C |
| SMILES | CACTVS | 3.385 | CC[CH](CC(=O)C(=O)N[CH](CC)C(O)=O)NC(=O)CCCCCCCCCCC[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](CC(=O)C(=O)N[C@@H](CC)C(=O)O)NC(=O)CCCCCCCCCCC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CC(=O)C(=O)NC(CC)C(=O)O)NC(=O)CCCCCCCCCCCC(C(C)C)OC1C(C(C(C(O1)CO)O)O)O |
