Sodium (2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl 2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl phosphate
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CAS Number 384835-53-4
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Catalog Number io-406819
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Molecular Weight 992.3000
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SMILES CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)OC(=O)CCCCCCCC=CCCCCCCCC.[Na+]
| Size | QTY | Notes | |
|---|---|---|---|
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| 1 | 18:1 Biotinyl PE |
| 2 | DTXSID60677176 |
| 3 | BP-28342 |
| 4 | Sodium (2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl 2-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)ethyl phosphate |
| 5 | 18:1 Biotinyl PE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt), chloroform |
| Molecular Formula | C51H91N3NaO10PS |
|---|---|
| Canonical SMILES | CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)OC(=O)CCCCCCCC=CCCCCCCCC.[Na+] |
| Isomeric SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)OC(=O)CCCCCCC/C=C\CCCCCCCC.[Na+] |
| Molecular Weight | 992.3000 |
| InChIKey | ZGFSYDGJPSEMJM-AOAFAMOJSA-M |
| InChI | InChI=1S/C51H92N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-48(56)61-41-44(64-49(57)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-63-65(59,60)62-40-39-52-47(55)36-34-33-35-46-50-45(43-66-46)53-51(58)54-50;/h17-20,44-46,50H,3-16,21-43H2,1-2H3,(H,52,55)(H,59,60)(H2,53,54,58);/q;+1/p-1/b19-17-,20-18-;/t44-,45+,46+,50+;/m1./s1 |
| XLogP | 0.0000 |
| ExactMass | 991.6060 |
| MonoisotopicMass | 991.6060 |
| TPSA | 207.0000 |
| Complexity | 1390.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 3 |
| HBondAcceptorCount | 11 |
| RotatableBondCount | 47 |
| HeavyAtomCount | 67 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 4 |
| DefinedAtomStereoCount | 4 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 2 |
| DefinedBondStereoCount | 2 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 2 |
| PatentCount | 0 |
| PatentFamilyCount | 0 |
| LiteratureCount | 0 |
