I0O
Summary
| Name: | 4-amino-4-deoxy-1-O-[(S)-hydroxy{[(2E,6E,10Z,14Z,18Z,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]oxy}phosphoryl]-alpha-L-arabinopyranose |
| Formula: | C50 H84 N O7 P |
| Formal charge: | 0 |
| Formula weight: | 842.178 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-amino-4-deoxy-1-O-[(S)-hydroxy{[(2E,6E,10Z,14Z,18Z,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]oxy}phosphoryl]-alpha-L-arabinopyranose |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},3~{R},4~{S},5~{S})-5-azanyl-3,4-bis(oxidanyl)oxan-2-yl] [(2~{E},6~{E},10~{Z},14~{Z},18~{Z},22~{E},26~{E},30~{E})-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(=O)(OC1OCC(N)C(O)C1O)OC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C |
| InChI | InChI | 1.03 | InChI=1S/C50H84NO7P/c1-38(2)19-11-20-39(3)21-12-22-40(4)23-13-24-41(5)25-14-26-42(6)27-15-28-43(7)29-16-30-44(8)31-17-32-45(9)33-18-34-46(10)35-36-57-59(54,55)58-50-49(53)48(52)47(51)37-56-50/h19,21,23,25,27,29,31,33,35,47-50,52-53H,11-18,20,22,24,26,28,30,32,34,36-37,51H2,1-10H3,(H,54,55)/b39-21+,40-23+,41-25+,42-27-,43-29-,44-31-,45-33+,46-35+/t47-,48-,49+,50-/m0/s1 |
| InChIKey | InChI | 1.03 | GWCJFQXZVUXOPR-BFSVMLBVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(\C)=C/CCC(\C)=C/CCC(\C)=C/CC/C(C)=C/CC/C(C)=C/CO[P](O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[CH]1OC[CH](N)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C/CC/C(=C/COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)/C)/C)/C)/C)/C)/C)/C)/C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OC1C(C(C(CO1)N)O)O)C)C)C)C)C)C)C)C)C |
