9UB
Summary
| Name: | [(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]methyl-[oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-phosphinic acid |
| Formula: | C29 H51 N O11 P2 |
| Formal charge: | 0 |
| Formula weight: | 651.663 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]methyl-[oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H51NO11P2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-39-43(37,38)41-42(35,36)19-26-27(30-24(6)32)29(34)28(33)25(18-31)40-26/h10,12,14,16,25-29,31,33-34H,7-9,11,13,15,17-19H2,1-6H3,(H,30,32)(H,35,36)(H,37,38)/b21-12-,22-14-,23-16-/t25-,26-,27+,28-,29-/m1/s1 |
| InChIKey | InChI | 1.03 | ZBWKCDFMHFZRQG-MJTKDKBSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=CCCC(\C)=C/CCC(\C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O |
| SMILES | CACTVS | 3.385 | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)C[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=CCC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(C[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)/C)/C)/C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(CC1C(C(C(C(O1)CO)O)O)NC(=O)C)O)C)C)C)C |
