zinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid

C56H62N12O16S4Zn+2 — CID 10171038

IUPACzinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid
SMILESO=C(O)CCCCCNS(=O)(=O)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc51)c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc41)-c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc1-3.[Zn+2]
InChIInChI=1S/C56H62N12O16S4.Zn/c69-45(70)13-5-1-9-25-57-85(77,78)33-17-21-37-41(29-33)53-61-49(37)66-54-43-31-35(87(81,82)59-27-11-3-7-15-47(73)74)19-23-39(43)51(63-54)68-56-44-32-36(88(83,84)60-28-12-4-8-16-48(75)76)20-24-40(44)52(64-56)67-55-42-30-34(18-22-38(42)50(62-55)65-53)86(79,80)58-26-10-2-6-14-46(71)72;/h17-24,29-32,57-60H,1-16,25-28H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H2,61,62,63,64,65,66,67,68);/q;+2
InChIKeyKYVMXEPRJFSELU-UHFFFAOYSA-N
MW1352.84 g/mol
LogP6.56
Rot. Bonds32

About zinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid

zinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid (PubChem CID 10171038) has the molecular formula C56H62N12O16S4Zn+2 and a molecular weight of 1352.84 g/mol. Its IUPAC name is zinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid.

Molecular Properties

Compound Namezinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid
PubChem CID10171038
Molecular FormulaC56H62N12O16S4Zn+2
Molecular Weight1352.84 g/mol
Exact Mass1350.26
IUPAC Namezinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid
SMILESO=C(O)CCCCCNS(=O)(=O)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc51)c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc41)-c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc1-3.[Zn+2]
InChIInChI=1S/C56H62N12O16S4.Zn/c69-45(70)13-5-1-9-25-57-85(77,78)33-17-21-37-41(29-33)53-61-49(37)66-54-43-31-35(87(81,82)59-27-11-3-7-15-47(73)74)19-23-39(43)51(63-54)68-56-44-32-36(88(83,84)60-28-12-4-8-16-48(75)76)20-24-40(44)52(64-56)67-55-42-30-34(18-22-38(42)50(62-55)65-53)86(79,80)58-26-10-2-6-14-46(71)72;/h17-24,29-32,57-60H,1-16,25-28H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H2,61,62,63,64,65,66,67,68);/q;+2
InChIKeyKYVMXEPRJFSELU-UHFFFAOYSA-N
XLogP6.56
TPSA442.80 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001352.84
LogP ≤ 56.56
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid with MolForge

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Related Compounds

Phthalocyanine tetrasulfonic acid
CID 135406773
CID 6013640
CID 6013640
tris(octadec-9-enylammonium) (trisulfonatophthalocyaninato)copper(II)
CID 138059626
Copper, (N,N',N''-tris(3-((2-ethylhexyl)oxy)propyl)-29H,31H-phthalocyanine-1,16,23-trisulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-4-2)-
CID 154734681
2,11,20,29,37,38,39,40-Octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
CID 5742784
11-Phthalocyaninesulfonic acid hydrate
CID 135541422
Phthalocyaninetetrasulfonamide
CID 141579066
Copper, (N2,N16-dibutyl-N9,N23-bis(2-ethylhexyl)-29H,31H-phthalocyanine-2,9,16,23-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-4-1)-
CID 172836
2,11,20,29,37,38,39,40-Octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid;hydrate
CID 16079000
2-Methyl-5-[[6,7,8-tris(4-carboxypent-1-enylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaen-5-yl]sulfonylamino]pent-4-enoic acid
CID 136660257
Tetraazanium;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetrasulfonate
CID 137286294
2,11,20,29,37,38,39,40-Octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonyl chloride
CID 6337133

Frequently Asked Questions

What is the IUPAC name of zinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid?
The IUPAC name of zinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid (CID 10171038) is zinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid.
What is the SMILES notation for zinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid?
The canonical SMILES for zinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid is O=C(O)CCCCCNS(=O)(=O)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc51)c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc41)-c1cc(S(=O)(=O)NCCCCCC(=O)O)ccc1-3.[Zn+2].
What is the InChIKey of zinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid?
The InChIKey is KYVMXEPRJFSELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62N12O16S4.Zn/c69-45(70)13-5-1-9-25-57-85(77,78)33-17-21-37-41(29-33)53-61-49(37)66-54-43-31-35(87(81,82)59-27-11-3-7-15-47(73)74)19-23-39(43)51(63-54)68-56-44-32-36(88(83,84)60-28-12-4-8-16-48(75)76)20-24-40(44)52(64-56)67-55-42-30-34(18-22-38(42)50(62-55)65-53)86(79,80)58-26-10-2-6-14-46(71)72;/h17-24,29-32,57-60H,1-16,25-28H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H2,61,62,63,64,65,66,67,68);/q;+2.
What are the key properties of zinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid?
zinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid has a molecular weight of 1352.84 g/mol, XLogP of 6.56, 32 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid is sourced from PubChem (CID 10171038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).