7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C222H192N10O44S4 — CID 159786325

IUPAC7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESC=CS(=O)(=O)c1ccc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(C(C)COC(C)COCCOC)C6=O)cc1.C=CS(=O)(=O)c1ccc2cc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(C(C)COC(C)COCCOC)C7=O)ccc2c1.CCCCC.CCCc1cccc(OCC(C)OCC(C)N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccccc2)C6=O)c1.COCCOCC(C)OCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(S(=O)(=O)CCO)cc1)C5=O.COCCOCC(C)OCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc2cc(S(=O)(=O)CCO)ccc2c1)C5=O
InChIInChI=1S/C45H38N2O10S.C45H36N2O9S.C45H36N2O6.C41H36N2O10S.C41H34N2O9S.C5H12/c1-24(22-57-25(2)23-56-18-17-55-3)46-42(49)34-12-8-30-32-10-14-36-41-37(15-11-33(39(32)41)31-9-13-35(43(46)50)40(34)38(30)31)45(52)47(44(36)51)28-6-4-27-21-29(7-5-26(27)20-28)58(53,54)19-16-48;1-5-57(52,53)29-9-7-26-20-28(8-6-27(26)21-29)47-44(50)36-16-12-32-30-10-14-34-40-35(15-11-31(38(30)40)33-13-17-37(45(47)51)41(36)39(32)33)43(49)46(42(34)48)24(2)22-56-25(3)23-55-19-18-54-4;1-4-9-27-10-8-13-29(22-27)53-24-26(3)52-23-25(2)46-42(48)34-18-14-30-32-16-20-36-41-37(45(51)47(44(36)50)28-11-6-5-7-12-28)21-17-33(39(32)41)31-15-19-35(43(46)49)40(34)38(30)31;1-22(20-53-23(2)21-52-18-17-51-3)42-38(45)30-12-8-26-28-10-14-32-37-33(15-11-29(35(28)37)27-9-13-31(39(42)46)36(30)34(26)27)41(48)43(40(32)47)24-4-6-25(7-5-24)54(49,50)19-16-44;1-5-53(48,49)25-8-6-24(7-9-25)43-40(46)32-16-12-28-26-10-14-30-36-31(15-11-27(34(26)36)29-13-17-33(41(43)47)37(32)35(28)29)39(45)42(38(30)44)22(2)20-52-23(3)21-51-19-18-50-4;1-3-5-4-2/h4-15,20-21,24-25,48H,16-19,22-23H2,1-3H3;5-17,20-21,24-25H,1,18-19,22-23H2,2-4H3;5-8,10-22,25-26H,4,9,23-24H2,1-3H3;4-15,22-23,44H,16-21H2,1-3H3;5-17,22-23H,1,18-21H2,2-4H3;3-5H2,1-2H3
InChIKeyNHZLAGADPQKNCO-UHFFFAOYSA-N
MW3832.27 g/mol
LogP37.19
Rot. Bonds62

About 7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 159786325) has the molecular formula C222H192N10O44S4 and a molecular weight of 3832.27 g/mol. Its IUPAC name is 7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID159786325
Molecular FormulaC222H192N10O44S4
Molecular Weight3832.27 g/mol
Exact Mass3829.20
IUPAC Name7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESC=CS(=O)(=O)c1ccc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(C(C)COC(C)COCCOC)C6=O)cc1.C=CS(=O)(=O)c1ccc2cc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(C(C)COC(C)COCCOC)C7=O)ccc2c1.CCCCC.CCCc1cccc(OCC(C)OCC(C)N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccccc2)C6=O)c1.COCCOCC(C)OCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(S(=O)(=O)CCO)cc1)C5=O.COCCOCC(C)OCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc2cc(S(=O)(=O)CCO)ccc2c1)C5=O
InChIInChI=1S/C45H38N2O10S.C45H36N2O9S.C45H36N2O6.C41H36N2O10S.C41H34N2O9S.C5H12/c1-24(22-57-25(2)23-56-18-17-55-3)46-42(49)34-12-8-30-32-10-14-36-41-37(15-11-33(39(32)41)31-9-13-35(43(46)50)40(34)38(30)31)45(52)47(44(36)51)28-6-4-27-21-29(7-5-26(27)20-28)58(53,54)19-16-48;1-5-57(52,53)29-9-7-26-20-28(8-6-27(26)21-29)47-44(50)36-16-12-32-30-10-14-34-40-35(15-11-31(38(30)40)33-13-17-37(45(47)51)41(36)39(32)33)43(49)46(42(34)48)24(2)22-56-25(3)23-55-19-18-54-4;1-4-9-27-10-8-13-29(22-27)53-24-26(3)52-23-25(2)46-42(48)34-18-14-30-32-16-20-36-41-37(45(51)47(44(36)50)28-11-6-5-7-12-28)21-17-33(39(32)41)31-15-19-35(43(46)49)40(34)38(30)31;1-22(20-53-23(2)21-52-18-17-51-3)42-38(45)30-12-8-26-28-10-14-32-37-33(15-11-29(35(28)37)27-9-13-31(39(42)46)36(30)34(26)27)41(48)43(40(32)47)24-4-6-25(7-5-24)54(49,50)19-16-44;1-5-53(48,49)25-8-6-24(7-9-25)43-40(46)32-16-12-28-26-10-14-30-36-31(15-11-27(34(26)36)29-13-17-33(41(43)47)37(32)35(28)29)39(45)42(38(30)44)22(2)20-52-23(3)21-51-19-18-50-4;1-3-5-4-2/h4-15,20-21,24-25,48H,16-19,22-23H2,1-3H3;5-17,20-21,24-25H,1,18-19,22-23H2,2-4H3;5-8,10-22,25-26H,4,9,23-24H2,1-3H3;4-15,22-23,44H,16-21H2,1-3H3;5-17,22-23H,1,18-21H2,2-4H3;3-5H2,1-2H3
InChIKeyNHZLAGADPQKNCO-UHFFFAOYSA-N
XLogP37.19
TPSA680.04 Ų
H-Bond Donors2
H-Bond Acceptors44
Rotatable Bonds62
Heavy Atoms280
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003832.27
LogP ≤ 537.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1044

Analyze 7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

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What is the IUPAC name of 7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 159786325) is 7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is C=CS(=O)(=O)c1ccc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(C(C)COC(C)COCCOC)C6=O)cc1.C=CS(=O)(=O)c1ccc2cc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(C(C)COC(C)COCCOC)C7=O)ccc2c1.CCCCC.CCCc1cccc(OCC(C)OCC(C)N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccccc2)C6=O)c1.COCCOCC(C)OCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(S(=O)(=O)CCO)cc1)C5=O.COCCOCC(C)OCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc2cc(S(=O)(=O)CCO)ccc2c1)C5=O.
What is the InChIKey of 7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is NHZLAGADPQKNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N2O10S.C45H36N2O9S.C45H36N2O6.C41H36N2O10S.C41H34N2O9S.C5H12/c1-24(22-57-25(2)23-56-18-17-55-3)46-42(49)34-12-8-30-32-10-14-36-41-37(15-11-33(39(32)41)31-9-13-35(43(46)50)40(34)38(30)31)45(52)47(44(36)51)28-6-4-27-21-29(7-5-26(27)20-28)58(53,54)19-16-48;1-5-57(52,53)29-9-7-26-20-28(8-6-27(26)21-29)47-44(50)36-16-12-32-30-10-14-34-40-35(15-11-31(38(30)40)33-13-17-37(45(47)51)41(36)39(32)33)43(49)46(42(34)48)24(2)22-56-25(3)23-55-19-18-54-4;1-4-9-27-10-8-13-29(22-27)53-24-26(3)52-23-25(2)46-42(48)34-18-14-30-32-16-20-36-41-37(45(51)47(44(36)50)28-11-6-5-7-12-28)21-17-33(39(32)41)31-15-19-35(43(46)49)40(34)38(30)31;1-22(20-53-23(2)21-52-18-17-51-3)42-38(45)30-12-8-26-28-10-14-32-37-33(15-11-29(35(28)37)27-9-13-31(39(42)46)36(30)34(26)27)41(48)43(40(32)47)24-4-6-25(7-5-24)54(49,50)19-16-44;1-5-53(48,49)25-8-6-24(7-9-25)43-40(46)32-16-12-28-26-10-14-30-36-31(15-11-27(34(26)36)29-13-17-33(41(43)47)37(32)35(28)29)39(45)42(38(30)44)22(2)20-52-23(3)21-51-19-18-50-4;1-3-5-4-2/h4-15,20-21,24-25,48H,16-19,22-23H2,1-3H3;5-17,20-21,24-25H,1,18-19,22-23H2,2-4H3;5-8,10-22,25-26H,4,9,23-24H2,1-3H3;4-15,22-23,44H,16-21H2,1-3H3;5-17,22-23H,1,18-21H2,2-4H3;3-5H2,1-2H3.
What are the key properties of 7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 3832.27 g/mol, XLogP of 37.19, 62 rotatable bonds, 2 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-ethenylsulfonylnaphthalen-2-yl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-(4-ethenylsulfonylphenyl)-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[6-(2-hydroxyethylsulfonyl)naphthalen-2-yl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-[4-(2-hydroxyethylsulfonyl)phenyl]-18-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;pentane;7-phenyl-18-[1-[1-(3-propylphenoxy)propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 159786325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).