C219H304N6O29 — CID 158993662
13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione (PubChem CID 158993662) has the molecular formula C219H304N6O29 and a molecular weight of 3484.85 g/mol. Its IUPAC name is 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione.
| Compound Name | 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione |
|---|---|
| PubChem CID | 158993662 |
| Molecular Formula | C219H304N6O29 |
| Molecular Weight | 3484.85 g/mol |
| Exact Mass | 3482.25 |
| IUPAC Name | 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione;13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione |
| SMILES | CCCCCCCOc1c(OCCCCCC(=O)CCCOCCCC(=O)Cc2ccc3cc(C(=O)CCCN(CC)CC)cnc3c2)cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc1OCCCCCC(=O)CCCOCCCC(=O)Cc1ccc2cc(C(=O)CCCN(CC)CC)cnc2c1.CCCCCCCOc1cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc(OCCCCCOC)c1OCCCCCC(=O)CCCOCCCC(=O)Cc1ccc2cc(C(=O)CCCN(CC)CC)cnc2c1 |
| InChI | InChI=1S/C122H168N4O16.C97H136N2O13/c1-12-17-18-19-33-79-142-121-118(140-77-34-21-23-48-103(127)50-41-73-138-75-43-52-105(129)80-96-64-66-98-84-101(88-123-110(98)82-96)113(132)61-39-71-125(13-2)14-3)86-100(87-119(121)141-78-35-22-24-49-104(128)51-42-74-139-76-44-53-106(130)81-97-65-67-99-85-102(89-124-111(99)83-97)114(133)62-40-72-126(15-4)16-5)112(131)57-25-20-26-63-120(137)122(68-30-27-58-115(134)107-54-36-45-90(6)93(107)9,69-31-28-59-116(135)108-55-37-46-91(7)94(108)10)70-32-29-60-117(136)109-56-38-47-92(8)95(109)11;1-11-14-15-16-30-63-110-93-69-80(70-94(111-64-32-19-29-60-108-10)96(93)112-65-31-18-20-42-82(100)43-37-61-109-62-38-44-83(101)66-78-54-55-79-68-81(71-98-87(79)67-78)89(103)52-36-59-99(12-2)13-3)88(102)48-21-17-22-53-95(107)97(56-26-23-49-90(104)84-45-33-39-72(4)75(84)7,57-27-24-50-91(105)85-46-34-40-73(5)76(85)8)58-28-25-51-92(106)86-47-35-41-74(6)77(86)9/h36-38,45-47,54-56,64-67,82-89H,12-35,39-44,48-53,57-63,68-81H2,1-11H3;33-35,39-41,45-47,54-55,67-71H,11-32,36-38,42-44,48-53,56-66H2,1-10H3 |
| InChIKey | JQLZIFGGROGZRK-UHFFFAOYSA-N |
| XLogP | 50.26 |
| TPSA | 465.02 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 145 |
| Heavy Atoms | 254 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3484.85 |
| LogP ≤ 5 | 50.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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