C127H208FN2NaO44P4S12 — CID 157369597
sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide (PubChem CID 157369597) has the molecular formula C127H208FN2NaO44P4S12 and a molecular weight of 3017.72 g/mol. Its IUPAC name is sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide.
| Compound Name | sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide |
|---|---|
| PubChem CID | 157369597 |
| Molecular Formula | C127H208FN2NaO44P4S12 |
| Molecular Weight | 3017.72 g/mol |
| Exact Mass | 3014.96 |
| IUPAC Name | sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide |
| SMILES | CC.CC.CC.CC.CC.CC.CC.CCOP(=O)(CCOCCCC(=O)OCCSSCCOC(=O)c1ccccc1)OCC.CCOP(=O)(CCOCCN)OCC.CCOP(=O)(F)CCOCCCC(=O)OCCSSCCOC(=O)c1ccccc1.CCOP(=O)(O)CCOCCCC(=O)OCCSSCCOC(=O)c1ccccc1.COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(OCCSSCCO)c1ccccc1.O=C(OCCSSCCOC(=O)c1ccccc1)ON1C(=O)CCC1=O.OCCSSCCO.[Na+].[OH-] |
| InChI | InChI=1S/C21H33O8PS2.C19H28FO7PS2.C19H29O8PS2.C16H17NO7S2.C11H14O3S2.C8H20NO4P.C8H8O2.C7H6O2.C4H10O2S2.7C2H6.Na.H2O/c1-3-28-30(24,29-4-2)16-13-25-12-8-11-20(22)26-14-17-31-32-18-15-27-21(23)19-9-6-5-7-10-19;1-2-27-28(20,23)14-11-24-10-6-9-18(21)25-12-15-29-30-16-13-26-19(22)17-7-4-3-5-8-17;1-2-27-28(22,23)14-11-24-10-6-9-18(20)25-12-15-29-30-16-13-26-19(21)17-7-4-3-5-8-17;18-13-6-7-14(19)17(13)24-16(21)23-9-11-26-25-10-8-22-15(20)12-4-2-1-3-5-12;12-6-8-15-16-9-7-14-11(13)10-4-2-1-3-5-10;1-3-12-14(10,13-4-2)8-7-11-6-5-9;1-10-8(9)7-5-3-2-4-6-7;8-7(9)6-4-2-1-3-5-6;5-1-3-7-8-4-2-6;7*1-2;;/h5-7,9-10H,3-4,8,11-18H2,1-2H3;3-5,7-8H,2,6,9-16H2,1H3;3-5,7-8H,2,6,9-16H2,1H3,(H,22,23);1-5H,6-11H2;1-5,12H,6-9H2;3-9H2,1-2H3;2-6H,1H3;1-5H,(H,8,9);5-6H,1-4H2;7*1-2H3;;1H2/q;;;;;;;;;;;;;;;;+1;/p-1 |
| InChIKey | BJPGIBZTRDJSDA-UHFFFAOYSA-M |
| XLogP | 26.49 |
| TPSA | 644.43 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 55 |
| Rotatable Bonds | 85 |
| Heavy Atoms | 191 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3017.72 |
| LogP ≤ 5 | 26.49 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 55 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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