pentyl 4-[14-hexadecyl-8-(4-oxo-4-pentoxybutyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoate

C66H82N8O4 — CID 139671810

About pentyl 4-[14-hexadecyl-8-(4-oxo-4-pentoxybutyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoate

pentyl 4-[14-hexadecyl-8-(4-oxo-4-pentoxybutyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoate (PubChem CID 139671810) has the molecular formula C66H82N8O4 and a molecular weight of 1051.43 g/mol. Its IUPAC name is pentyl 4-[14-hexadecyl-8-(4-oxo-4-pentoxybutyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoate.

Molecular Properties

• Compound Name: pentyl 4-[14-hexadecyl-8-(4-oxo-4-pentoxybutyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoate
• PubChem CID: 139671810
• Molecular Formula: C66H82N8O4
• Molecular Weight: 1051.43 g/mol
• Exact Mass: 1050.65
• IUPAC Name: pentyl 4-[14-hexadecyl-8-(4-oxo-4-pentoxybutyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoate
• SMILES: CCCCCCCCCCCCCCCCc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(CCCC(=O)OCCCCC)ccc(CCCC(=O)OCCCCC)c41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C66H82N8O4/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-31-46-32-28-39-53-56(46)64-72-63(53)70-61-50-36-23-22-35-49(50)59(68-61)67-60-51-37-24-25-38-52(51)62(69-60)71-65-57-47(33-29-40-54(75)77-44-26-8-5-2)42-43-48(58(57)66(73-64)74-65)34-30-41-55(76)78-45-27-9-6-3/h22-25,28,32,35-39,42-43H,4-21,26-27,29-31,33-34,40-41,44-45H2,1-3H3,(H2,67,68,69,70,71,72,73,74)
• InChIKey: WHDRRALSOGMJEV-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 161.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.43
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[14-hexadecyl-8-(4-oxo-4-pentoxybutyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoate?

The IUPAC name of pentyl 4-[14-hexadecyl-8-(4-oxo-4-pentoxybutyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoate (CID 139671810) is pentyl 4-[14-hexadecyl-8-(4-oxo-4-pentoxybutyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoate.

What is the SMILES notation for pentyl 4-[14-hexadecyl-8-(4-oxo-4-pentoxybutyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoate?

The canonical SMILES for pentyl 4-[14-hexadecyl-8-(4-oxo-4-pentoxybutyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoate is CCCCCCCCCCCCCCCCc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(CCCC(=O)OCCCCC)ccc(CCCC(=O)OCCCCC)c41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of pentyl 4-[14-hexadecyl-8-(4-oxo-4-pentoxybutyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoate?

The InChIKey is WHDRRALSOGMJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H82N8O4/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-31-46-32-28-39-53-56(46)64-72-63(53)70-61-50-36-23-22-35-49(50)59(68-61)67-60-51-37-24-25-38-52(51)62(69-60)71-65-57-47(33-29-40-54(75)77-44-26-8-5-2)42-43-48(58(57)66(73-64)74-65)34-30-41-55(76)78-45-27-9-6-3/h22-25,28,32,35-39,42-43H,4-21,26-27,29-31,33-34,40-41,44-45H2,1-3H3,(H2,67,68,69,70,71,72,73,74).

What are the key properties of pentyl 4-[14-hexadecyl-8-(4-oxo-4-pentoxybutyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoate?

pentyl 4-[14-hexadecyl-8-(4-oxo-4-pentoxybutyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoate has a molecular weight of 1051.43 g/mol, XLogP of 17.01, 31 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 4-[14-hexadecyl-8-(4-oxo-4-pentoxybutyl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butanoate is sourced from PubChem (CID 139671810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).