zinc pentyl 5-[17,26,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoate

C72H88N8O8Zn — CID 134869713

About zinc pentyl 5-[17,26,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoate

zinc pentyl 5-[17,26,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoate (PubChem CID 134869713) has the molecular formula C72H88N8O8Zn and a molecular weight of 1258.93 g/mol. Its IUPAC name is zinc pentyl 5-[17,26,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoate.

Molecular Properties

• Compound Name: zinc pentyl 5-[17,26,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoate
• PubChem CID: 134869713
• Molecular Formula: C72H88N8O8Zn
• Molecular Weight: 1258.93 g/mol
• Exact Mass: 1256.60
• IUPAC Name: zinc pentyl 5-[17,26,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoate
• SMILES: CCCCCOC(=O)CCCCc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(CCCCC(=O)OCCCCC)c41)-c1c(CCCCC(=O)OCCCCC)cccc1-3)c1c(CCCCC(=O)OCCCCC)cccc21.[Zn+2]
• InChI: InChI=1S/C72H88N8O8.Zn/c1-5-9-21-45-85-57(81)41-17-13-29-49-33-25-37-53-61(49)69-74-65(53)73-66-54-38-26-34-50(30-14-18-42-58(82)86-46-22-10-6-2)62(54)70(75-66)77-68-56-40-28-36-52(32-16-20-44-60(84)88-48-24-12-8-4)64(56)72(79-68)80-71-63-51(35-27-39-55(63)67(76-69)78-71)31-15-19-43-59(83)87-47-23-11-7-3;/h25-28,33-40H,5-24,29-32,41-48H2,1-4H3;/q-2;+2
• InChIKey: RJEDWRDXNQOPCL-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 210.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.93
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc pentyl 5-[17,26,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoate?

The IUPAC name of zinc pentyl 5-[17,26,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoate (CID 134869713) is zinc pentyl 5-[17,26,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoate.

What is the SMILES notation for zinc pentyl 5-[17,26,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoate?

The canonical SMILES for zinc pentyl 5-[17,26,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoate is CCCCCOC(=O)CCCCc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(CCCCC(=O)OCCCCC)c41)-c1c(CCCCC(=O)OCCCCC)cccc1-3)c1c(CCCCC(=O)OCCCCC)cccc21.[Zn+2].

What is the InChIKey of zinc pentyl 5-[17,26,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoate?

The InChIKey is RJEDWRDXNQOPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H88N8O8.Zn/c1-5-9-21-45-85-57(81)41-17-13-29-49-33-25-37-53-61(49)69-74-65(53)73-66-54-38-26-34-50(30-14-18-42-58(82)86-46-22-10-6-2)62(54)70(75-66)77-68-56-40-28-36-52(32-16-20-44-60(84)88-48-24-12-8-4)64(56)72(79-68)80-71-63-51(35-27-39-55(63)67(76-69)78-71)31-15-19-43-59(83)87-47-23-11-7-3;/h25-28,33-40H,5-24,29-32,41-48H2,1-4H3;/q-2;+2.

What are the key properties of zinc pentyl 5-[17,26,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoate?

zinc pentyl 5-[17,26,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoate has a molecular weight of 1258.93 g/mol, XLogP of 15.91, 36 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for zinc pentyl 5-[17,26,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]pentanoate is sourced from PubChem (CID 134869713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).