5,8,14,17,23,26,32,35-octakis(octan-2-yloxymethyl)-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

C104H162N8O8 — CID 137286332

IUPAC5,8,14,17,23,26,32,35-octakis(octan-2-yloxymethyl)-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
SMILESCCCCCCC(C)OCc1ccc(COC(C)CCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(COC(C)CCCCCC)ccc(COC(C)CCCCCC)c41)-c1c(COC(C)CCCCCC)ccc(COC(C)CCCCCC)c1-3)c1c(COC(C)CCCCCC)ccc(COC(C)CCCCCC)c21
InChIInChI=1S/C104H162N8O8/c1-17-25-33-41-49-73(9)113-65-81-57-58-82(66-114-74(10)50-42-34-26-18-2)90-89(81)97-105-98(90)110-100-93-85(69-117-77(13)53-45-37-29-21-5)61-62-86(70-118-78(14)54-46-38-30-22-6)94(93)102(107-100)112-104-96-88(72-120-80(16)56-48-40-32-24-8)64-63-87(71-119-79(15)55-47-39-31-23-7)95(96)103(108-104)111-101-92-84(68-116-76(12)52-44-36-28-20-4)60-59-83(91(92)99(106-101)109-97)67-115-75(11)51-43-35-27-19-3/h57-64,73-80H,17-56,65-72H2,1-16H3,(H2,105,106,107,108,109,110,111,112)
InChIKeyGOUDDGADWTXKNR-UHFFFAOYSA-N
MW1652.49 g/mol
LogP29.87
Rot. Bonds64

About 5,8,14,17,23,26,32,35-octakis(octan-2-yloxymethyl)-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(octan-2-yloxymethyl)-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 137286332) has the molecular formula C104H162N8O8 and a molecular weight of 1652.49 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35-octakis(octan-2-yloxymethyl)-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(octan-2-yloxymethyl)-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 CID137286332
Molecular FormulaC104H162N8O8
Molecular Weight1652.49 g/mol
Exact Mass1651.25
IUPAC Name5,8,14,17,23,26,32,35-octakis(octan-2-yloxymethyl)-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
SMILESCCCCCCC(C)OCc1ccc(COC(C)CCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(COC(C)CCCCCC)ccc(COC(C)CCCCCC)c41)-c1c(COC(C)CCCCCC)ccc(COC(C)CCCCCC)c1-3)c1c(COC(C)CCCCCC)ccc(COC(C)CCCCCC)c21
InChIInChI=1S/C104H162N8O8/c1-17-25-33-41-49-73(9)113-65-81-57-58-82(66-114-74(10)50-42-34-26-18-2)90-89(81)97-105-98(90)110-100-93-85(69-117-77(13)53-45-37-29-21-5)61-62-86(70-118-78(14)54-46-38-30-22-6)94(93)102(107-100)112-104-96-88(72-120-80(16)56-48-40-32-24-8)64-63-87(71-119-79(15)55-47-39-31-23-7)95(96)103(108-104)111-101-92-84(68-116-76(12)52-44-36-28-20-4)60-59-83(91(92)99(106-101)109-97)67-115-75(11)51-43-35-27-19-3/h57-64,73-80H,17-56,65-72H2,1-16H3,(H2,105,106,107,108,109,110,111,112)
InChIKeyGOUDDGADWTXKNR-UHFFFAOYSA-N
XLogP29.87
TPSA182.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds64
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.49
LogP ≤ 529.87
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(octan-2-yloxymethyl)-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(octan-2-yloxymethyl)-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(octan-2-yloxymethyl)-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 137286332) is 5,8,14,17,23,26,32,35-octakis(octan-2-yloxymethyl)-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(octan-2-yloxymethyl)-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(octan-2-yloxymethyl)-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 CCCCCCC(C)OCc1ccc(COC(C)CCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(COC(C)CCCCCC)ccc(COC(C)CCCCCC)c41)-c1c(COC(C)CCCCCC)ccc(COC(C)CCCCCC)c1-3)c1c(COC(C)CCCCCC)ccc(COC(C)CCCCCC)c21.
What is the InChIKey of 5,8,14,17,23,26,32,35-octakis(octan-2-yloxymethyl)-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 GOUDDGADWTXKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H162N8O8/c1-17-25-33-41-49-73(9)113-65-81-57-58-82(66-114-74(10)50-42-34-26-18-2)90-89(81)97-105-98(90)110-100-93-85(69-117-77(13)53-45-37-29-21-5)61-62-86(70-118-78(14)54-46-38-30-22-6)94(93)102(107-100)112-104-96-88(72-120-80(16)56-48-40-32-24-8)64-63-87(71-119-79(15)55-47-39-31-23-7)95(96)103(108-104)111-101-92-84(68-116-76(12)52-44-36-28-20-4)60-59-83(91(92)99(106-101)109-97)67-115-75(11)51-43-35-27-19-3/h57-64,73-80H,17-56,65-72H2,1-16H3,(H2,105,106,107,108,109,110,111,112).
What are the key properties of 5,8,14,17,23,26,32,35-octakis(octan-2-yloxymethyl)-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(octan-2-yloxymethyl)-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 1652.49 g/mol, XLogP of 29.87, 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(octan-2-yloxymethyl)-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 137286332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).