pentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate

C72H90N8O8 — CID 10701582

IUPACpentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate
SMILESCCCCCOC(=O)CCCCc1cccc2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(CCCCC(=O)OCCCCC)cccc51)c1c(CCCCC(=O)OCCCCC)cccc41)-c1c(CCCCC(=O)OCCCCC)cccc1-3
InChIInChI=1S/C72H90N8O8/c1-5-9-21-45-85-57(81)41-17-13-29-49-33-25-37-53-61(49)69-73-65(53)78-70-63-51(31-15-19-43-59(83)87-47-23-11-7-3)35-27-39-55(63)67(75-70)80-72-64-52(32-16-20-44-60(84)88-48-24-12-8-4)36-28-40-56(64)68(76-72)79-71-62-50(34-26-38-54(62)66(74-71)77-69)30-14-18-42-58(82)86-46-22-10-6-2/h25-28,33-40H,5-24,29-32,41-48H2,1-4H3,(H2,73,74,75,76,77,78,79,80)
InChIKeyNBWCWFYPYAKNLU-UHFFFAOYSA-N
MW1195.56 g/mol
LogP16.65
Rot. Bonds36

About pentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate

pentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate (PubChem CID 10701582) has the molecular formula C72H90N8O8 and a molecular weight of 1195.56 g/mol. Its IUPAC name is pentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate.

Molecular Properties

Compound Namepentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate
PubChem CID10701582
Molecular FormulaC72H90N8O8
Molecular Weight1195.56 g/mol
Exact Mass1194.69
IUPAC Namepentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate
SMILESCCCCCOC(=O)CCCCc1cccc2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(CCCCC(=O)OCCCCC)cccc51)c1c(CCCCC(=O)OCCCCC)cccc41)-c1c(CCCCC(=O)OCCCCC)cccc1-3
InChIInChI=1S/C72H90N8O8/c1-5-9-21-45-85-57(81)41-17-13-29-49-33-25-37-53-61(49)69-73-65(53)78-70-63-51(31-15-19-43-59(83)87-47-23-11-7-3)35-27-39-55(63)67(75-70)80-72-64-52(32-16-20-44-60(84)88-48-24-12-8-4)36-28-40-56(64)68(76-72)79-71-62-50(34-26-38-54(62)66(74-71)77-69)30-14-18-42-58(82)86-46-22-10-6-2/h25-28,33-40H,5-24,29-32,41-48H2,1-4H3,(H2,73,74,75,76,77,78,79,80)
InChIKeyNBWCWFYPYAKNLU-UHFFFAOYSA-N
XLogP16.65
TPSA214.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.56
LogP ≤ 516.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze pentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate with MolForge

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

Launch Full Analysis

Related Compounds

Octyloxyphthalocyanine
CID 129765846
Propyloxyphthalocyanine
CID 129814462
5,8,14,17,23,26,32,35-Octakis-decyl-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-nonadecaene
CID 135448986
6,7,15,16,24,25,33,34-Octahexadecyl-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
CID 135810731
1,4,8,11,15,18,22,25-Octaoctyl-phthalocyanine
CID 136458965
6,15,25,34-Tetraethyl-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
CID 137303779
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-6,15,24,33-tetracarboxylic acid
CID 135483415
38-Fluoro-5-hexadecyl-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-nonadecaene
CID 141554162
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(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid
CID 11534621
(Dodecyloxy)phthalocyanine
CID 129689353
Neopentyloxyphthalocyanine
CID 129801078
Octabutylsulphonylphthalocyanine
CID 129824130

Frequently Asked Questions

What is the IUPAC name of pentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate?
The IUPAC name of pentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate (CID 10701582) is pentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate.
What is the SMILES notation for pentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate?
The canonical SMILES for pentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate is CCCCCOC(=O)CCCCc1cccc2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(CCCCC(=O)OCCCCC)cccc51)c1c(CCCCC(=O)OCCCCC)cccc41)-c1c(CCCCC(=O)OCCCCC)cccc1-3.
What is the InChIKey of pentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate?
The InChIKey is NBWCWFYPYAKNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H90N8O8/c1-5-9-21-45-85-57(81)41-17-13-29-49-33-25-37-53-61(49)69-73-65(53)78-70-63-51(31-15-19-43-59(83)87-47-23-11-7-3)35-27-39-55(63)67(75-70)80-72-64-52(32-16-20-44-60(84)88-48-24-12-8-4)36-28-40-56(64)68(76-72)79-71-62-50(34-26-38-54(62)66(74-71)77-69)30-14-18-42-58(82)86-46-22-10-6-2/h25-28,33-40H,5-24,29-32,41-48H2,1-4H3,(H2,73,74,75,76,77,78,79,80).
What are the key properties of pentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate?
pentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate has a molecular weight of 1195.56 g/mol, XLogP of 16.65, 36 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-[14,23,32-tris(5-oxo-5-pentoxypentyl)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaen-5-yl]pentanoate is sourced from PubChem (CID 10701582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).