About 40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-(2-methylpropyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;35-ethyl-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol
40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-(2-methylpropyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;35-ethyl-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol (PubChem CID 167661196) has the molecular formula C158H270N4O106
and a molecular weight of 3921.82 g/mol. Its IUPAC name is 40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-(2-methylpropyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;35-ethyl-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol.
Frequently Asked Questions
What is the IUPAC name of 40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-(2-methylpropyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;35-ethyl-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol?
The IUPAC name of 40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-(2-methylpropyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;35-ethyl-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol (CID 167661196) is 40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-(2-methylpropyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;35-ethyl-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol.
What is the SMILES notation for 40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-(2-methylpropyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;35-ethyl-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol?
The canonical SMILES for 40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-(2-methylpropyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;35-ethyl-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol is CCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9CC(O)C(OC9CC(C)C)OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.CCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9CC(O)C(OC9CN9CCN(C(C)C)CC9)OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.CCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8CC(O)C(OC8CN8CCN(C(C)C)CC8)OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.
What is the InChIKey of 40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-(2-methylpropyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;35-ethyl-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol?
The InChIKey is RZEZXSAKWXTSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H96N2O37.C52H88O37.C50H86N2O32/c1-4-19-42-28(66)36(74)51(80-19)90-44-23(12-60)84-53(37(75)30(44)68)92-46-25(14-62)86-55(39(77)32(46)70)94-48-27(16-64)88-56(41(79)34(48)72)95-47-26(15-63)87-54(40(78)33(47)71)93-45-24(13-61)85-52(38(76)31(45)69)91-43-22(11-59)83-50(35(73)29(43)67)81-20-9-18(65)49(89-42)82-21(20)10-57-5-7-58(8-6-57)17(2)3;1-4-15-38-24(60)32(68)47(74-15)84-40-19(8-54)78-49(33(69)26(40)62)86-42-21(10-56)80-51(35(71)28(42)64)88-44-23(12-58)82-52(37(73)30(44)66)89-43-22(11-57)81-50(36(72)29(43)65)87-41-20(9-55)79-48(34(70)27(41)63)85-39-18(7-53)77-46(31(67)25(39)61)76-17-6-14(59)45(83-38)75-16(17)5-13(2)3;1-4-18-38-26(59)33(66)46(71-18)80-40-22(12-54)75-48(34(67)28(40)61)82-42-24(14-56)77-50(36(69)30(42)63)84-43-25(15-57)78-49(37(70)31(43)64)83-41-23(13-55)76-47(35(68)29(41)62)81-39-21(11-53)74-45(32(65)27(39)60)72-19-9-17(58)44(79-38)73-20(19)10-51-5-7-52(8-6-51)16(2)3/h17-56,59-79H,4-16H2,1-3H3;13-73H,4-12H2,1-3H3;16-50,53-70H,4-15H2,1-3H3.
What are the key properties of 40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-(2-methylpropyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;35-ethyl-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol?
40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-(2-methylpropyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;35-ethyl-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol has a molecular weight of 3921.82 g/mol, XLogP of -38.58, 28 rotatable bonds, 60 hydrogen bond donors, and 110 hydrogen bond acceptors.
Where does this data come from?
All data for 40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-(2-methylpropyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;35-ethyl-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol is sourced from PubChem (CID 167661196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).