C301H582N2O49S10 — CID 157381065
1-(9-aminooxy-6-oxononyl)sulfonylheptadecan-2-one;icosan-3-one;1-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylheptadecan-2-one;1-(10-methoxy-6-oxodecyl)sulfonylheptadecan-2-one;1-(10-methoxy-6-oxodecyl)sulfonylnonadecan-2-one;1-(9-methoxy-6-oxononyl)sulfonylheptadecan-2-one;1-(9-methoxy-6-oxononyl)sulfonylnonadecan-2-one;1-(11-methoxy-6-oxoundecyl)sulfonylheptadecan-2-one;1-(11-methoxy-6-oxoundecyl)sulfonylnonadecan-2-one;bis(1-(6-oxooctylsulfonyl)heptadecan-2-one) (PubChem CID 157381065) has the molecular formula C301H582N2O49S10 and a molecular weight of 5334.60 g/mol. Its IUPAC name is 1-(9-aminooxy-6-oxononyl)sulfonylheptadecan-2-one;icosan-3-one;1-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylheptadecan-2-one;1-(10-methoxy-6-oxodecyl)sulfonylheptadecan-2-one;1-(10-methoxy-6-oxodecyl)sulfonylnonadecan-2-one;1-(9-methoxy-6-oxononyl)sulfonylheptadecan-2-one;1-(9-methoxy-6-oxononyl)sulfonylnonadecan-2-one;1-(11-methoxy-6-oxoundecyl)sulfonylheptadecan-2-one;1-(11-methoxy-6-oxoundecyl)sulfonylnonadecan-2-one;bis(1-(6-oxooctylsulfonyl)heptadecan-2-one).
| Compound Name | 1-(9-aminooxy-6-oxononyl)sulfonylheptadecan-2-one;icosan-3-one;1-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylheptadecan-2-one;1-(10-methoxy-6-oxodecyl)sulfonylheptadecan-2-one;1-(10-methoxy-6-oxodecyl)sulfonylnonadecan-2-one;1-(9-methoxy-6-oxononyl)sulfonylheptadecan-2-one;1-(9-methoxy-6-oxononyl)sulfonylnonadecan-2-one;1-(11-methoxy-6-oxoundecyl)sulfonylheptadecan-2-one;1-(11-methoxy-6-oxoundecyl)sulfonylnonadecan-2-one;bis(1-(6-oxooctylsulfonyl)heptadecan-2-one) |
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| PubChem CID | 157381065 |
| Molecular Formula | C301H582N2O49S10 |
| Molecular Weight | 5334.60 g/mol |
| Exact Mass | 5330.03 |
| IUPAC Name | 1-(9-aminooxy-6-oxononyl)sulfonylheptadecan-2-one;icosan-3-one;1-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylheptadecan-2-one;1-(10-methoxy-6-oxodecyl)sulfonylheptadecan-2-one;1-(10-methoxy-6-oxodecyl)sulfonylnonadecan-2-one;1-(9-methoxy-6-oxononyl)sulfonylheptadecan-2-one;1-(9-methoxy-6-oxononyl)sulfonylnonadecan-2-one;1-(11-methoxy-6-oxoundecyl)sulfonylheptadecan-2-one;1-(11-methoxy-6-oxoundecyl)sulfonylnonadecan-2-one;bis(1-(6-oxooctylsulfonyl)heptadecan-2-one) |
| SMILES | CCCCCCCCCCCCCCCC(=O)CS(=O)(=O)CCCCCC(=O)CC.CCCCCCCCCCCCCCCC(=O)CS(=O)(=O)CCCCCC(=O)CC.CCCCCCCCCCCCCCCC(=O)CS(=O)(=O)CCCCCC(=O)CCCCCOC.CCCCCCCCCCCCCCCC(=O)CS(=O)(=O)CCCCCC(=O)CCCCOC.CCCCCCCCCCCCCCCC(=O)CS(=O)(=O)CCCCCC(=O)CCCOC.CCCCCCCCCCCCCCCC(=O)CS(=O)(=O)CCCCCC(=O)CCCON.CCCCCCCCCCCCCCCC(=O)CS(=O)(=O)CCCCCC(=O)N1CCC(CCOC)CC1.CCCCCCCCCCCCCCCCCC(=O)CC.CCCCCCCCCCCCCCCCCC(=O)CS(=O)(=O)CCCCCC(=O)CCCCCOC.CCCCCCCCCCCCCCCCCC(=O)CS(=O)(=O)CCCCCC(=O)CCCCOC.CCCCCCCCCCCCCCCCCC(=O)CS(=O)(=O)CCCCCC(=O)CCCOC |
| InChI | InChI=1S/C31H59NO5S.C31H60O5S.C30H58O5S.2C29H56O5S.C28H54O5S.C27H52O5S.C26H51NO5S.2C25H48O4S.C20H40O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-30(33)28-38(35,36)27-18-15-17-20-31(34)32-24-21-29(22-25-32)23-26-37-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-31(33)29-37(34,35)28-23-18-21-25-30(32)24-20-17-22-27-36-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25-30(32)28-36(33,34)27-22-17-19-23-29(31)24-20-21-26-35-2;1-3-4-5-6-7-8-9-10-11-12-13-14-17-24-29(31)27-35(32,33)26-21-16-19-23-28(30)22-18-15-20-25-34-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-29(31)27-35(32,33)26-20-17-19-22-28(30)24-21-25-34-2;1-3-4-5-6-7-8-9-10-11-12-13-14-16-23-28(30)26-34(31,32)25-20-15-17-21-27(29)22-18-19-24-33-2;1-3-4-5-6-7-8-9-10-11-12-13-14-16-21-27(29)25-33(30,31)24-18-15-17-20-26(28)22-19-23-32-2;1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-26(29)24-33(30,31)23-17-14-16-19-25(28)21-18-22-32-27;2*1-3-5-6-7-8-9-10-11-12-13-14-15-17-21-25(27)23-30(28,29)22-19-16-18-20-24(26)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)4-2/h29H,3-28H2,1-2H3;3-29H2,1-2H3;3-28H2,1-2H3;2*3-27H2,1-2H3;3-26H2,1-2H3;3-25H2,1-2H3;2-24,27H2,1H3;2*3-23H2,1-2H3;3-19H2,1-2H3 |
| InChIKey | BKWSGQIBKFYLSK-UHFFFAOYSA-N |
| XLogP | 81.48 |
| TPSA | 802.97 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 282 |
| Heavy Atoms | 362 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5334.60 |
| LogP ≤ 5 | 81.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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