WJR
Summary
| Name: | (2~{R},4~{R},5~{R},6~{R})-2-[(2~{R},4~{R},5~{R},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-acetamido-6-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-5-oxidanyl-oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{S})-3-dodecanoyloxydodecanoyl]oxy-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-heptanoyloxyundecanoyl]amino]-3-oxidanyl-4-[(3~{R})-3-oxidanyloctanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-5-[[(3~{S})-3-[(3~{R})-3-oxidanyldecanoyl]oxydecanoyl]amino]-3-phosphonooxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid |
| Formula: | C114 H199 N3 O54 P2 |
| Formal charge: | 0 |
| Formula weight: | 2537.735 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{R},5~{R},6~{R})-2-[(2~{R},4~{R},5~{R},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-acetamido-6-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-5-oxidanyl-oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{S})-3-dodecanoyloxydodecanoyl]oxy-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-heptanoyloxyundecanoyl]amino]-3-oxidanyl-4-[(3~{R})-3-oxidanyloctanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-5-[[(3~{S})-3-[(3~{R})-3-oxidanyldecanoyl]oxydecanoyl]amino]-3-phosphonooxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C114H199N3O54P2/c1-9-16-23-29-32-33-35-40-47-54-85(131)157-73(52-45-39-34-30-24-17-10-2)59-88(134)163-103-91(117-83(129)58-72(51-43-37-27-20-13-5)158-86(132)55-70(123)49-42-36-26-19-12-4)106(154-66-80-94(137)102(162-87(133)56-69(122)48-41-22-15-7)90(108(160-80)171-173(151,152)153)116-82(128)57-71(50-44-38-31-25-18-11-3)156-84(130)53-46-28-21-14-6)161-81(101(103)170-172(148,149)150)67-155-112(109(142)143)62-79(165-113(110(144)145)60-74(124)92(135)97(166-113)75(125)63-118)100(99(168-112)77(127)65-120)169-114(111(146)147)61-78(93(136)98(167-114)76(126)64-119)159-107-89(115-68(8)121)95(138)96(139)104(164-107)105(140)141/h69-81,89-104,106-108,118-120,122-127,135-139H,9-67H2,1-8H3,(H,115,121)(H,116,128)(H,117,129)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H2,148,149,150)(H2,151,152,153)/t69-,70-,71-,72+,73+,74-,75-,76-,77-,78-,79-,80-,81-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104+,106-,107-,108-,112-,113-,114+/m1/s1 |
| InChIKey | InChI | 1.06 | CKLRQXJUGMYJLR-FKAAXFFISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](CCCCCCC)OC(=O)C[C@H](O)CCCCCCC)[C@H](OC[C@H]2O[C@H](O[P](O)(O)=O)[C@H](NC(=O)C[C@@H](CCCCCCCC)OC(=O)CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCC)[C@@H]2O)O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O[C@@]5(C[C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(C)=O)C(O)=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCC(=O)O[CH](CCCCCCCCC)CC(=O)O[CH]1[CH](NC(=O)C[CH](CCCCCCC)OC(=O)C[CH](O)CCCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[CH](NC(=O)C[CH](CCCCCCCC)OC(=O)CCCCCC)[CH](OC(=O)C[CH](O)CCCCC)[CH]2O)O[CH](CO[C]3(C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH](O)CO)C(O)=O)[CH](O[C]5(C[CH](O[CH]6O[CH]([CH](O)[CH](O)[CH]6NC(C)=O)C(O)=O)[CH](O)[CH](O5)[CH](O)CO)C(O)=O)[CH](O3)[CH](O)CO)C(O)=O)[CH]1O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)NC(=O)C)C(=O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCC)OC(=O)CCCCCC)OC(=O)C[C@@H](CCCCC)O)O)NC(=O)C[C@H](CCCCCCC)OC(=O)C[C@@H](CCCCCCC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)OC1C(C(OC(C1OP(=O)(O)O)COC2(CC(C(C(O2)C(CO)O)OC3(CC(C(C(O3)C(CO)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)NC(=O)C)C(=O)O)OC5(CC(C(C(O5)C(CO)O)O)O)C(=O)O)C(=O)O)OCC6C(C(C(C(O6)OP(=O)(O)O)NC(=O)CC(CCCCCCCC)OC(=O)CCCCCC)OC(=O)CC(CCCCC)O)O)NC(=O)CC(CCCCCCC)OC(=O)CC(CCCCCCC)O |
