14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;5-N-[4-(2-hydroxyphenyl)butyl]-33-N-[4-(3-hydroxyphenyl)butyl]-16,25-bis(sulfanyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,33-dicarboxamide;tetrakis(iron(2+));16,25,33-trihydroxy-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide;16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide

C186H147Fe4N37O25S5 — CID 161139418

About 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;5-N-[4-(2-hydroxyphenyl)butyl]-33-N-[4-(3-hydroxyphenyl)butyl]-16,25-bis(sulfanyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,33-dicarboxamide;tetrakis(iron(2+));16,25,33-trihydroxy-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide;16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide

14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;5-N-[4-(2-hydroxyphenyl)butyl]-33-N-[4-(3-hydroxyphenyl)butyl]-16,25-bis(sulfanyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,33-dicarboxamide;tetrakis(iron(2+));16,25,33-trihydroxy-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide;16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide (PubChem CID 161139418) has the molecular formula C186H147Fe4N37O25S5 and a molecular weight of 3684.17 g/mol. Its IUPAC name is 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;5-N-[4-(2-hydroxyphenyl)butyl]-33-N-[4-(3-hydroxyphenyl)butyl]-16,25-bis(sulfanyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,33-dicarboxamide;tetrakis(iron(2+));16,25,33-trihydroxy-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide;16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide.

Molecular Properties

• Compound Name: 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;5-N-[4-(2-hydroxyphenyl)butyl]-33-N-[4-(3-hydroxyphenyl)butyl]-16,25-bis(sulfanyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,33-dicarboxamide;tetrakis(iron(2+));16,25,33-trihydroxy-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide;16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide
• PubChem CID: 161139418
• Molecular Formula: C186H147Fe4N37O25S5
• Molecular Weight: 3684.17 g/mol
• Exact Mass: 3681.74
• IUPAC Name: 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;5-N-[4-(2-hydroxyphenyl)butyl]-33-N-[4-(3-hydroxyphenyl)butyl]-16,25-bis(sulfanyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,33-dicarboxamide;tetrakis(iron(2+));16,25,33-trihydroxy-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide;16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide
• SMILES: O=C(NCCCCc1cccc(O)c1)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1cc(S)ccc1-6)c1c5CC=C(S)C1)-c1cccc(C(=O)NCCCCc2ccccc2O)c1-4.O=C(NCCCCc1cccc(O)c1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CO)cc41)-c1cc(CO)ccc1-3)c1c2CC=C(CO)C1.O=C(NCCCCc1cccc(O)c1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(O)cc41)-c1cc(O)ccc1-3)c1c2CC=C(O)C1.O=C(NCCCCc1cccc(O)c1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1cc(S(O)(O)O)ccc1-3)c1c2CC=C(S(O)(O)O)C1.[Fe+2].[Fe+2].[Fe+2].[Fe+2]
• InChI: InChI=1S/C54H46N10O4S2.C46H38N9O5.C43H36N9O11S3.C43H32N9O5.4Fe/c65-32-13-7-10-29(25-32)9-3-5-23-55-53(67)31-17-20-35-40(26-31)49-61-47(35)63-52-44-38(14-8-15-39(44)54(68)56-24-6-4-12-30-11-1-2-16-43(30)66)48(64-52)57-45-36-21-18-33(69)27-41(36)50(58-45)59-46-37-22-19-34(70)28-42(37)51(60-46)62-49;56-21-25-10-13-29-34(18-25)42-49-38(29)48-41-32-8-4-9-33(46(60)47-16-2-1-5-24-6-3-7-28(59)17-24)37(32)45(55-41)54-40-31-15-12-27(23-58)20-36(31)44(52-40)53-43-35-19-26(22-57)11-14-30(35)39(50-42)51-43;53-22-7-3-6-21(17-22)5-1-2-16-44-43(54)30-9-4-8-29-34(30)42-51-37-28-15-12-25(66(61,62)63)20-33(28)41(49-37)50-40-32-19-24(65(58,59)60)11-14-27(32)36(48-40)47-39-31-18-23(64(55,56)57)10-13-26(31)35(46-39)45-38(29)52-42;53-22-7-3-6-21(17-22)5-1-2-16-44-43(57)30-9-4-8-29-34(30)42-51-37-28-15-12-25(56)20-33(28)41(49-37)50-40-32-19-24(55)11-14-27(32)36(48-40)47-39-31-18-23(54)10-13-26(31)35(46-39)45-38(29)52-42;;;;/h1-2,7-8,10-11,13-20,22,25-26,28H,3-6,9,12,21,23-24,27H2,(H8,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70);3-4,6-12,14-15,17,19-20,56-58H,1-2,5,13,16,18,21-23H2,(H3-,47,48,49,50,51,52,53,54,55,59,60);3-4,6-12,14-15,17,19-20H,1-2,5,13,16,18H2,(H10-,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);3-4,6-12,14-15,17,19-20H,1-2,5,13,16,18H2,(H6-,44,45,46,47,48,49,50,51,52,53,54,55,56,57);;;;/q;3*-1;4*+2/p-5
• InChIKey: UNFSUIYOXQZWLG-UHFFFAOYSA-I
• XLogP: 28.37
• TPSA: 965.94 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 50
• Rotatable Bonds: 36
• Heavy Atoms: 257
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3684.17
LogP ≤ 5	28.37
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;5-N-[4-(2-hydroxyphenyl)butyl]-33-N-[4-(3-hydroxyphenyl)butyl]-16,25-bis(sulfanyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,33-dicarboxamide;tetrakis(iron(2+));16,25,33-trihydroxy-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide;16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

The IUPAC name of 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;5-N-[4-(2-hydroxyphenyl)butyl]-33-N-[4-(3-hydroxyphenyl)butyl]-16,25-bis(sulfanyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,33-dicarboxamide;tetrakis(iron(2+));16,25,33-trihydroxy-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide;16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide (CID 161139418) is 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;5-N-[4-(2-hydroxyphenyl)butyl]-33-N-[4-(3-hydroxyphenyl)butyl]-16,25-bis(sulfanyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,33-dicarboxamide;tetrakis(iron(2+));16,25,33-trihydroxy-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide;16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide.

What is the SMILES notation for 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;5-N-[4-(2-hydroxyphenyl)butyl]-33-N-[4-(3-hydroxyphenyl)butyl]-16,25-bis(sulfanyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,33-dicarboxamide;tetrakis(iron(2+));16,25,33-trihydroxy-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide;16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

The canonical SMILES for 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;5-N-[4-(2-hydroxyphenyl)butyl]-33-N-[4-(3-hydroxyphenyl)butyl]-16,25-bis(sulfanyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,33-dicarboxamide;tetrakis(iron(2+));16,25,33-trihydroxy-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide;16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide is O=C(NCCCCc1cccc(O)c1)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1cc(S)ccc1-6)c1c5CC=C(S)C1)-c1cccc(C(=O)NCCCCc2ccccc2O)c1-4.O=C(NCCCCc1cccc(O)c1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CO)cc41)-c1cc(CO)ccc1-3)c1c2CC=C(CO)C1.O=C(NCCCCc1cccc(O)c1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(O)cc41)-c1cc(O)ccc1-3)c1c2CC=C(O)C1.O=C(NCCCCc1cccc(O)c1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1cc(S(O)(O)O)ccc1-3)c1c2CC=C(S(O)(O)O)C1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].

What is the InChIKey of 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;5-N-[4-(2-hydroxyphenyl)butyl]-33-N-[4-(3-hydroxyphenyl)butyl]-16,25-bis(sulfanyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,33-dicarboxamide;tetrakis(iron(2+));16,25,33-trihydroxy-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide;16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

The InChIKey is UNFSUIYOXQZWLG-UHFFFAOYSA-I. The full InChI is InChI=1S/C54H46N10O4S2.C46H38N9O5.C43H36N9O11S3.C43H32N9O5.4Fe/c65-32-13-7-10-29(25-32)9-3-5-23-55-53(67)31-17-20-35-40(26-31)49-61-47(35)63-52-44-38(14-8-15-39(44)54(68)56-24-6-4-12-30-11-1-2-16-43(30)66)48(64-52)57-45-36-21-18-33(69)27-41(36)50(58-45)59-46-37-22-19-34(70)28-42(37)51(60-46)62-49;56-21-25-10-13-29-34(18-25)42-49-38(29)48-41-32-8-4-9-33(46(60)47-16-2-1-5-24-6-3-7-28(59)17-24)37(32)45(55-41)54-40-31-15-12-27(23-58)20-36(31)44(52-40)53-43-35-19-26(22-57)11-14-30(35)39(50-42)51-43;53-22-7-3-6-21(17-22)5-1-2-16-44-43(54)30-9-4-8-29-34(30)42-51-37-28-15-12-25(66(61,62)63)20-33(28)41(49-37)50-40-32-19-24(65(58,59)60)11-14-27(32)36(48-40)47-39-31-18-23(64(55,56)57)10-13-26(31)35(46-39)45-38(29)52-42;53-22-7-3-6-21(17-22)5-1-2-16-44-43(57)30-9-4-8-29-34(30)42-51-37-28-15-12-25(56)20-33(28)41(49-37)50-40-32-19-24(55)11-14-27(32)36(48-40)47-39-31-18-23(54)10-13-26(31)35(46-39)45-38(29)52-42;;;;/h1-2,7-8,10-11,13-20,22,25-26,28H,3-6,9,12,21,23-24,27H2,(H8,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70);3-4,6-12,14-15,17,19-20,56-58H,1-2,5,13,16,18,21-23H2,(H3-,47,48,49,50,51,52,53,54,55,59,60);3-4,6-12,14-15,17,19-20H,1-2,5,13,16,18H2,(H10-,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);3-4,6-12,14-15,17,19-20H,1-2,5,13,16,18H2,(H6-,44,45,46,47,48,49,50,51,52,53,54,55,56,57);;;;/q;3*-1;4*+2/p-5.

What are the key properties of 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;5-N-[4-(2-hydroxyphenyl)butyl]-33-N-[4-(3-hydroxyphenyl)butyl]-16,25-bis(sulfanyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,33-dicarboxamide;tetrakis(iron(2+));16,25,33-trihydroxy-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide;16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;5-N-[4-(2-hydroxyphenyl)butyl]-33-N-[4-(3-hydroxyphenyl)butyl]-16,25-bis(sulfanyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,33-dicarboxamide;tetrakis(iron(2+));16,25,33-trihydroxy-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide;16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide has a molecular weight of 3684.17 g/mol, XLogP of 28.37, 36 rotatable bonds, 25 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;5-N-[4-(2-hydroxyphenyl)butyl]-33-N-[4-(3-hydroxyphenyl)butyl]-16,25-bis(sulfanyl)-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5,33-dicarboxamide;tetrakis(iron(2+));16,25,33-trihydroxy-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide;16,25,33-tris(hydroxymethyl)-N-[4-(3-hydroxyphenyl)butyl]-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-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide is sourced from PubChem (CID 161139418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).