16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide

C172H218Cu3N42O74S21-6 — CID 159695044

IUPAC16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide
SMILESCCCCS(=O)(=O)c1cc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2cc1S(=O)(=O)NCCO)-c1cc(S(=O)(=O)NCCO)c(S(=O)(=O)NCCO)cc1-6)c1ccc(S(=O)(=O)NCCO)cc51)-c1cc(S(=O)(=O)NCCO)c(S(=O)(=O)NCCO)cc1-4.CCCN(CCO)S(=O)(=O)c1cc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2cc1S(=O)(=O)N(CCO)CCO)-c1cc(S(=O)(=O)N(CCO)CCO)c(S(=O)(=O)N(CCO)CCO)cc1-6)c1ccc(S(=O)(=O)N(CCO)CCO)cc51)-c1cc(S(=O)(=O)N(CCO)CCO)c(S(=O)(=O)N(CCO)CCO)cc1-4.CCCOCCCS(=O)(=O)c1cc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2cc1S(=O)(=O)NCCOCCO)-c1cc(S(=O)(=O)NCCOCCO)c(S(=O)(=O)NCCOCCO)cc1-6)c1ccc(S(=O)(=O)CCCOCCO)cc51)-c1cc(S(=O)(=O)NCCOCCO)c(S(=O)(=O)NCCOCCO)cc1-4.[Cu].[Cu].[Cu]
InChIInChI=1S/C63H83N13O27S7.C61H81N15O27S7.C48H54N14O20S7.3Cu/c1-2-18-97-19-4-33-105(85,86)50-35-44-45(36-51(50)106(87,88)64-7-21-99-27-13-78)60-72-58(44)73-62-49-40-55(110(95,96)68-11-25-103-31-17-82)54(109(93,94)67-10-24-102-30-16-81)39-48(49)61(76-62)71-57-43-34-41(104(83,84)32-3-20-98-26-12-77)5-6-42(43)56(69-57)70-59-46-37-52(107(89,90)65-8-22-100-28-14-79)53(38-47(46)63(74-59)75-60)108(91,92)66-9-23-101-29-15-80;1-2-5-70(6-19-77)105(92,93)48-33-43-46(35-49(48)106(94,95)72(9-22-80)10-23-81)61-67-58-44-36-51(108(98,99)74(13-26-84)14-27-85)50(107(96,97)73(11-24-82)12-25-83)34-42(44)56(65-58)63-54-40-4-3-39(104(90,91)71(7-20-78)8-21-79)32-41(40)55(62-54)64-57-45-37-52(109(100,101)75(15-28-86)16-29-87)53(110(102,103)76(17-30-88)18-31-89)38-47(45)60(66-57)68-59(43)69-61;1-2-3-18-83(69,70)35-20-29-30(21-36(35)85(73,74)50-7-13-64)45-58-43(29)59-47-34-25-40(89(81,82)54-11-17-68)39(88(79,80)53-10-16-67)24-33(34)46(62-47)57-42-28-19-26(84(71,72)49-6-12-63)4-5-27(28)41(55-42)56-44-31-22-37(86(75,76)51-8-14-65)38(87(77,78)52-9-15-66)23-32(31)48(60-44)61-45;;;/h5-6,34-40,64-68,77-82H,2-4,7-33H2,1H3;3-4,32-38,77-89H,2,5-31H2,1H3;4-5,19-25,49-54,63-68H,2-3,6-18H2,1H3;;;/q3*-2;;;
InChIKeyNUVUGWRYMAUHOK-UHFFFAOYSA-N
MW4921.90 g/mol
LogP-12.98
Rot. Bonds119

About 16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide

16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide (PubChem CID 159695044) has the molecular formula C172H218Cu3N42O74S21-6 and a molecular weight of 4921.90 g/mol. Its IUPAC name is 16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide.

Molecular Properties

Compound Name16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide
PubChem CID159695044
Molecular FormulaC172H218Cu3N42O74S21-6
Molecular Weight4921.90 g/mol
Exact Mass4915.66
IUPAC Name16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide
SMILESCCCCS(=O)(=O)c1cc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2cc1S(=O)(=O)NCCO)-c1cc(S(=O)(=O)NCCO)c(S(=O)(=O)NCCO)cc1-6)c1ccc(S(=O)(=O)NCCO)cc51)-c1cc(S(=O)(=O)NCCO)c(S(=O)(=O)NCCO)cc1-4.CCCN(CCO)S(=O)(=O)c1cc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2cc1S(=O)(=O)N(CCO)CCO)-c1cc(S(=O)(=O)N(CCO)CCO)c(S(=O)(=O)N(CCO)CCO)cc1-6)c1ccc(S(=O)(=O)N(CCO)CCO)cc51)-c1cc(S(=O)(=O)N(CCO)CCO)c(S(=O)(=O)N(CCO)CCO)cc1-4.CCCOCCCS(=O)(=O)c1cc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2cc1S(=O)(=O)NCCOCCO)-c1cc(S(=O)(=O)NCCOCCO)c(S(=O)(=O)NCCOCCO)cc1-6)c1ccc(S(=O)(=O)CCCOCCO)cc51)-c1cc(S(=O)(=O)NCCOCCO)c(S(=O)(=O)NCCOCCO)cc1-4.[Cu].[Cu].[Cu]
InChIInChI=1S/C63H83N13O27S7.C61H81N15O27S7.C48H54N14O20S7.3Cu/c1-2-18-97-19-4-33-105(85,86)50-35-44-45(36-51(50)106(87,88)64-7-21-99-27-13-78)60-72-58(44)73-62-49-40-55(110(95,96)68-11-25-103-31-17-82)54(109(93,94)67-10-24-102-30-16-81)39-48(49)61(76-62)71-57-43-34-41(104(83,84)32-3-20-98-26-12-77)5-6-42(43)56(69-57)70-59-46-37-52(107(89,90)65-8-22-100-28-14-79)53(38-47(46)63(74-59)75-60)108(91,92)66-9-23-101-29-15-80;1-2-5-70(6-19-77)105(92,93)48-33-43-46(35-49(48)106(94,95)72(9-22-80)10-23-81)61-67-58-44-36-51(108(98,99)74(13-26-84)14-27-85)50(107(96,97)73(11-24-82)12-25-83)34-42(44)56(65-58)63-54-40-4-3-39(104(90,91)71(7-20-78)8-21-79)32-41(40)55(62-54)64-57-45-37-52(109(100,101)75(15-28-86)16-29-87)53(110(102,103)76(17-30-88)18-31-89)38-47(45)60(66-57)68-59(43)69-61;1-2-3-18-83(69,70)35-20-29-30(21-36(35)85(73,74)50-7-13-64)45-58-43(29)59-47-34-25-40(89(81,82)54-11-17-68)39(88(79,80)53-10-16-67)24-33(34)46(62-47)57-42-28-19-26(84(71,72)49-6-12-63)4-5-27(28)41(55-42)56-44-31-22-37(86(75,76)51-8-14-65)38(87(77,78)52-9-15-66)23-32(31)48(60-44)61-45;;;/h5-6,34-40,64-68,77-82H,2-4,7-33H2,1H3;3-4,32-38,77-89H,2,5-31H2,1H3;4-5,19-25,49-54,63-68H,2-3,6-18H2,1H3;;;/q3*-2;;;
InChIKeyNUVUGWRYMAUHOK-UHFFFAOYSA-N
XLogP-12.98
TPSA1758.93 Ų
H-Bond Donors36
H-Bond Acceptors92
Rotatable Bonds119
Heavy Atoms312
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004921.90
LogP ≤ 5-12.98
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1092

Analyze 16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide?
The IUPAC name of 16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide (CID 159695044) is 16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide.
What is the SMILES notation for 16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide?
The canonical SMILES for 16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide is CCCCS(=O)(=O)c1cc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2cc1S(=O)(=O)NCCO)-c1cc(S(=O)(=O)NCCO)c(S(=O)(=O)NCCO)cc1-6)c1ccc(S(=O)(=O)NCCO)cc51)-c1cc(S(=O)(=O)NCCO)c(S(=O)(=O)NCCO)cc1-4.CCCN(CCO)S(=O)(=O)c1cc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2cc1S(=O)(=O)N(CCO)CCO)-c1cc(S(=O)(=O)N(CCO)CCO)c(S(=O)(=O)N(CCO)CCO)cc1-6)c1ccc(S(=O)(=O)N(CCO)CCO)cc51)-c1cc(S(=O)(=O)N(CCO)CCO)c(S(=O)(=O)N(CCO)CCO)cc1-4.CCCOCCCS(=O)(=O)c1cc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2cc1S(=O)(=O)NCCOCCO)-c1cc(S(=O)(=O)NCCOCCO)c(S(=O)(=O)NCCOCCO)cc1-6)c1ccc(S(=O)(=O)CCCOCCO)cc51)-c1cc(S(=O)(=O)NCCOCCO)c(S(=O)(=O)NCCOCCO)cc1-4.[Cu].[Cu].[Cu].
What is the InChIKey of 16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide?
The InChIKey is NUVUGWRYMAUHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H83N13O27S7.C61H81N15O27S7.C48H54N14O20S7.3Cu/c1-2-18-97-19-4-33-105(85,86)50-35-44-45(36-51(50)106(87,88)64-7-21-99-27-13-78)60-72-58(44)73-62-49-40-55(110(95,96)68-11-25-103-31-17-82)54(109(93,94)67-10-24-102-30-16-81)39-48(49)61(76-62)71-57-43-34-41(104(83,84)32-3-20-98-26-12-77)5-6-42(43)56(69-57)70-59-46-37-52(107(89,90)65-8-22-100-28-14-79)53(38-47(46)63(74-59)75-60)108(91,92)66-9-23-101-29-15-80;1-2-5-70(6-19-77)105(92,93)48-33-43-46(35-49(48)106(94,95)72(9-22-80)10-23-81)61-67-58-44-36-51(108(98,99)74(13-26-84)14-27-85)50(107(96,97)73(11-24-82)12-25-83)34-42(44)56(65-58)63-54-40-4-3-39(104(90,91)71(7-20-78)8-21-79)32-41(40)55(62-54)64-57-45-37-52(109(100,101)75(15-28-86)16-29-87)53(110(102,103)76(17-30-88)18-31-89)38-47(45)60(66-57)68-59(43)69-61;1-2-3-18-83(69,70)35-20-29-30(21-36(35)85(73,74)50-7-13-64)45-58-43(29)59-47-34-25-40(89(81,82)54-11-17-68)39(88(79,80)53-10-16-67)24-33(34)46(62-47)57-42-28-19-26(84(71,72)49-6-12-63)4-5-27(28)41(55-42)56-44-31-22-37(86(75,76)51-8-14-65)38(87(77,78)52-9-15-66)23-32(31)48(60-44)61-45;;;/h5-6,34-40,64-68,77-82H,2-4,7-33H2,1H3;3-4,32-38,77-89H,2,5-31H2,1H3;4-5,19-25,49-54,63-68H,2-3,6-18H2,1H3;;;/q3*-2;;;.
What are the key properties of 16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide?
16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide has a molecular weight of 4921.90 g/mol, XLogP of -12.98, 119 rotatable bonds, 36 hydrogen bond donors, and 92 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butylsulfonyl-6-N,7-N,15-N,24-N,25-N,33-N-hexakis(2-hydroxyethyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25,33-hexasulfonamide;copper;6-N,7-N,15-N,24-N,25-N-pentakis[2-(2-hydroxyethoxy)ethyl]-33-[3-(2-hydroxyethoxy)propylsulfonyl]-16-(3-propoxypropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,24,25-pentasulfonamide;6-N,6-N,7-N,7-N,15-N,15-N,16-N,24-N,24-N,25-N,25-N,33-N,33-N-tridecakis(2-hydroxyethyl)-16-N-propyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide is sourced from PubChem (CID 159695044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).