T69
Summary
| Name: | (2E)-3-{(2R,4S)-2-[(2S,3S,5S,7S)-3,7-dihydroxy-5,8,8-trimethylnonan-2-yl]-1,3-thiazolidin-4-yl}-2-methylprop-2-enoic acid |
| Formula: | C19 H35 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 373.551 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-{(2R,4S)-2-[(2S,3S,5S,7S)-3,7-dihydroxy-5,8,8-trimethylnonan-2-yl]-1,3-thiazolidin-4-yl}-2-methylprop-2-enoic acid |
| OpenEye OEToolkits | 2.0.7 | (~{E})-2-methyl-3-[(2~{R},4~{S})-2-[(2~{S},3~{S},5~{S},7~{S})-5,8,8-trimethyl-3,7-bis(oxidanyl)nonan-2-yl]-1,3-thiazolidin-4-yl]prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C\C(=C/C1NC(SC1)C(C)C(O)CC(C)CC(O)C(C)(C)C)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C19H35NO4S/c1-11(8-16(22)19(4,5)6)7-15(21)13(3)17-20-14(10-25-17)9-12(2)18(23)24/h9,11,13-17,20-22H,7-8,10H2,1-6H3,(H,23,24)/b12-9+/t11-,13-,14-,15-,16-,17+/m0/s1 |
| InChIKey | InChI | 1.06 | WVXLBCZSXMEAME-XOAMCSGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](C[C@H](O)[C@H](C)[C@@H]1N[C@H](CS1)/C=C(C)/C(O)=O)C[C@H](O)C(C)(C)C |
| SMILES | CACTVS | 3.385 | C[CH](C[CH](O)[CH](C)[CH]1N[CH](CS1)C=C(C)C(O)=O)C[CH](O)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C[C@@H]([C@H](C)[C@@H]1N[C@H](CS1)/C=C(\C)/C(=O)O)O)C[C@@H](C(C)(C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CC(C(C)C1NC(CS1)C=C(C)C(=O)O)O)CC(C(C)(C)C)O |
