C172H248N8O32 — CID 160647105
1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one (PubChem CID 160647105) has the molecular formula C172H248N8O32 and a molecular weight of 2939.90 g/mol. Its IUPAC name is 1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one.
| Compound Name | 1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one |
|---|---|
| PubChem CID | 160647105 |
| Molecular Formula | C172H248N8O32 |
| Molecular Weight | 2939.90 g/mol |
| Exact Mass | 2937.80 |
| IUPAC Name | 1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(6-morpholin-4-ylhexoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(8-morpholin-4-yloctoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(5-morpholin-4-ylpentoxy)xanthen-9-one;1-hydroxy-7-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)-3,6-bis(3-morpholin-4-ylpropoxy)xanthen-9-one |
| SMILES | CC(C)=CCc1c(OCCCCCCCCN2CCOCC2)cc2oc3cc(OCCCCCCCCN4CCOCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCCCN2CCOCC2)cc2oc3cc(OCCCCCCN4CCOCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCCCN2CCOCC2)cc2oc3cc(OCCCCCN4CCOCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O.CC(C)=CCc1c(OCCCN2CCOCC2)cc2oc3cc(OCCCN4CCOCC4)c(CO)c(CC=C(C)C)c3c(=O)c2c1O |
| InChI | InChI=1S/C48H72N2O8.C44H64N2O8.C42H60N2O8.C38H52N2O8/c1-36(2)17-19-38-40(35-51)42(57-28-16-12-8-6-10-14-22-50-25-31-55-32-26-50)34-43-45(38)48(53)46-44(58-43)33-41(39(47(46)52)20-18-37(3)4)56-27-15-11-7-5-9-13-21-49-23-29-54-30-24-49;1-32(2)13-15-34-36(31-47)38(53-24-12-8-6-10-18-46-21-27-51-28-22-46)30-39-41(34)44(49)42-40(54-39)29-37(35(43(42)48)16-14-33(3)4)52-23-11-7-5-9-17-45-19-25-50-26-20-45;1-30(2)11-13-32-34(29-45)36(51-22-10-6-8-16-44-19-25-49-26-20-44)28-37-39(32)42(47)40-38(52-37)27-35(33(41(40)46)14-12-31(3)4)50-21-9-5-7-15-43-17-23-48-24-18-43;1-26(2)7-9-28-30(25-41)32(47-18-6-12-40-15-21-45-22-16-40)24-33-35(28)38(43)36-34(48-33)23-31(29(37(36)42)10-8-27(3)4)46-17-5-11-39-13-19-44-20-14-39/h17-18,33-34,51-52H,5-16,19-32,35H2,1-4H3;13-14,29-30,47-48H,5-12,15-28,31H2,1-4H3;11-12,27-28,45-46H,5-10,13-26,29H2,1-4H3;7-8,23-24,41-42H,5-6,9-22,25H2,1-4H3 |
| InChIKey | RJXSOJBZFSIOFQ-UHFFFAOYSA-N |
| XLogP | 29.26 |
| TPSA | 456.28 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 80 |
| Heavy Atoms | 212 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2939.90 |
| LogP ≤ 5 | 29.26 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
|---|