5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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

C96H146N8O8 — CID 137303785

IUPAC5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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
SMILESCCCCCCCOCc1ccc(COCCCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(COCCCCCCC)ccc(COCCCCCCC)c41)-c1c(COCCCCCCC)ccc(COCCCCCCC)c1-3)c1c(COCCCCCCC)ccc(COCCCCCCC)c21
InChIInChI=1S/C96H146N8O8/c1-9-17-25-33-41-57-105-65-73-49-50-74(66-106-58-42-34-26-18-10-2)82-81(73)89-97-90(82)102-92-85-77(69-109-61-45-37-29-21-13-5)53-54-78(70-110-62-46-38-30-22-14-6)86(85)94(99-92)104-96-88-80(72-112-64-48-40-32-24-16-8)56-55-79(71-111-63-47-39-31-23-15-7)87(88)95(100-96)103-93-84-76(68-108-60-44-36-28-20-12-4)52-51-75(83(84)91(98-93)101-89)67-107-59-43-35-27-19-11-3/h49-56H,9-48,57-72H2,1-8H3,(H2,97,98,99,100,101,102,103,104)
InChIKeyJCNFSKIEJNETQK-UHFFFAOYSA-N
MW1540.27 g/mol
LogP26.77
Rot. Bonds64

About 5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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

5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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 (PubChem CID 137303785) has the molecular formula C96H146N8O8 and a molecular weight of 1540.27 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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.

Molecular Properties

Compound Name5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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
PubChem CID137303785
Molecular FormulaC96H146N8O8
Molecular Weight1540.27 g/mol
Exact Mass1539.13
IUPAC Name5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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
SMILESCCCCCCCOCc1ccc(COCCCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(COCCCCCCC)ccc(COCCCCCCC)c41)-c1c(COCCCCCCC)ccc(COCCCCCCC)c1-3)c1c(COCCCCCCC)ccc(COCCCCCCC)c21
InChIInChI=1S/C96H146N8O8/c1-9-17-25-33-41-57-105-65-73-49-50-74(66-106-58-42-34-26-18-10-2)82-81(73)89-97-90(82)102-92-85-77(69-109-61-45-37-29-21-13-5)53-54-78(70-110-62-46-38-30-22-14-6)86(85)94(99-92)104-96-88-80(72-112-64-48-40-32-24-16-8)56-55-79(71-111-63-47-39-31-23-15-7)87(88)95(100-96)103-93-84-76(68-108-60-44-36-28-20-12-4)52-51-75(83(84)91(98-93)101-89)67-107-59-43-35-27-19-11-3/h49-56H,9-48,57-72H2,1-8H3,(H2,97,98,99,100,101,102,103,104)
InChIKeyJCNFSKIEJNETQK-UHFFFAOYSA-N
XLogP26.77
TPSA182.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds64
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001540.27
LogP ≤ 526.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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?
The IUPAC name of 5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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 137303785) is 5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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.
What is the SMILES notation for 5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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?
The canonical SMILES for 5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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 is CCCCCCCOCc1ccc(COCCCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(COCCCCCCC)ccc(COCCCCCCC)c41)-c1c(COCCCCCCC)ccc(COCCCCCCC)c1-3)c1c(COCCCCCCC)ccc(COCCCCCCC)c21.
What is the InChIKey of 5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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?
The InChIKey is JCNFSKIEJNETQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H146N8O8/c1-9-17-25-33-41-57-105-65-73-49-50-74(66-106-58-42-34-26-18-10-2)82-81(73)89-97-90(82)102-92-85-77(69-109-61-45-37-29-21-13-5)53-54-78(70-110-62-46-38-30-22-14-6)86(85)94(99-92)104-96-88-80(72-112-64-48-40-32-24-16-8)56-55-79(71-111-63-47-39-31-23-15-7)87(88)95(100-96)103-93-84-76(68-108-60-44-36-28-20-12-4)52-51-75(83(84)91(98-93)101-89)67-107-59-43-35-27-19-11-3/h49-56H,9-48,57-72H2,1-8H3,(H2,97,98,99,100,101,102,103,104).
What are the key properties of 5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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?
5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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 has a molecular weight of 1540.27 g/mol, XLogP of 26.77, 64 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,14,17,23,26,32,35-octakis(heptoxymethyl)-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 is sourced from PubChem (CID 137303785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).