C250H390O44P4 — CID 91267695
bis([(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate);[(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;[(2R)-3-[[4,5-bis(ethenyl)-2-oxo-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 91267695) has the molecular formula C250H390O44P4 and a molecular weight of 4223.72 g/mol. Its IUPAC name is bis([(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate);[(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;[(2R)-3-[[4,5-bis(ethenyl)-2-oxo-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
| Compound Name | bis([(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate);[(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;[(2R)-3-[[4,5-bis(ethenyl)-2-oxo-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate |
|---|---|
| PubChem CID | 91267695 |
| Molecular Formula | C250H390O44P4 |
| Molecular Weight | 4223.72 g/mol |
| Exact Mass | 4220.72 |
| IUPAC Name | bis([(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate);[(2R)-3-[[4,5-bis(ethenyl)-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;[(2R)-3-[[4,5-bis(ethenyl)-2-oxo-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate |
| SMILES | C=CC1C(C=C)C(OCc2ccccc2)C(OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(O)C1OCc1ccccc1.C=CC1C(C=C)C(OCc2ccccc2)C(OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(O)C1OCc1ccccc1.C=CC1C(C=C)C(OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(O)C1OCc1ccccc1.C=CC1C(OCc2ccccc2)C(=O)C(OP(=O)(OCc2ccccc2)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(OCc2ccccc2)C1C=C |
| InChI | InChI=1S/C66H101O11P.C66H99O11P.2C59H95O11P/c2*1-5-9-11-13-15-17-19-21-23-25-27-29-40-48-61(67)71-53-58(76-62(68)49-41-30-28-26-24-22-20-18-16-14-12-10-6-2)54-75-78(70,74-52-57-46-38-33-39-47-57)77-66-63(69)64(72-50-55-42-34-31-35-43-55)59(7-3)60(8-4)65(66)73-51-56-44-36-32-37-45-56;2*1-5-9-11-13-15-17-19-21-23-25-27-29-37-43-54(60)65-47-51(69-55(61)44-38-30-28-26-24-22-20-18-16-14-12-10-6-2)48-68-71(63,64)70-59-56(62)57(66-45-49-39-33-31-34-40-49)52(7-3)53(8-4)58(59)67-46-50-41-35-32-36-42-50/h7-8,31-39,42-47,58-60,63-66,69H,3-6,9-30,40-41,48-54H2,1-2H3;7-8,31-39,42-47,58-60,64-66H,3-6,9-30,40-41,48-54H2,1-2H3;2*7-8,31-36,39-42,51-53,56-59,62H,3-6,9-30,37-38,43-48H2,1-2H3,(H,63,64)/t58-,59?,60?,63?,64?,65?,66?,78?;58-,59?,60?,64?,65?,66?,78?;2*51-,52?,53?,56?,57?,58?,59?/m1111/s1 |
| InChIKey | NWVVVSBSRZSJIC-GHTYAUPQSA-N |
| XLogP | 64.88 |
| TPSA | 563.04 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 182 |
| Heavy Atoms | 298 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4223.72 |
| LogP ≤ 5 | 64.88 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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