6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid

C97H148N8O10 — CID 136657942

IUPAC6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid
SMILESCCCCCCCCOc1cc2c3[nH]c(c2cc1OCCCCCCCC)N=c1[nH]c(c2c(C(=O)O)c(OCCCCCCCC)c(OCCCCCCCC)cc12)=Nc1[nH]c(c2cc(OCCCCCCCC)c(OCCCCCCCC)cc12)N=c1[nH]c(c2cc(OCCCCCCCC)c(OCCCCCCCC)cc12)=N3
InChIInChI=1S/C97H148N8O10/c1-9-17-25-33-41-49-57-108-79-65-72-73(66-80(79)109-58-50-42-34-26-18-10-2)90-98-89(72)99-91-74-67-81(110-59-51-43-35-27-19-11-3)82(111-60-52-44-36-28-20-12-4)68-75(74)93(101-91)103-95-78-71-85(114-63-55-47-39-31-23-15-7)88(115-64-56-48-40-32-24-16-8)87(97(106)107)86(78)96(105-95)104-94-77-70-84(113-62-54-46-38-30-22-14-6)83(69-76(77)92(100-90)102-94)112-61-53-45-37-29-21-13-5/h65-71H,9-64H2,1-8H3,(H,106,107)(H4,98,99,100,101,102,103,104,105)
InChIKeySWJGAERKWVIPKI-UHFFFAOYSA-N
MW1586.30 g/mol
LogP27.34
Rot. Bonds65

About 6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid

6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid (PubChem CID 136657942) has the molecular formula C97H148N8O10 and a molecular weight of 1586.30 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid.

Molecular Properties

Compound Name6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid
PubChem CID136657942
Molecular FormulaC97H148N8O10
Molecular Weight1586.30 g/mol
Exact Mass1585.13
IUPAC Name6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid
SMILESCCCCCCCCOc1cc2c3[nH]c(c2cc1OCCCCCCCC)N=c1[nH]c(c2c(C(=O)O)c(OCCCCCCCC)c(OCCCCCCCC)cc12)=Nc1[nH]c(c2cc(OCCCCCCCC)c(OCCCCCCCC)cc12)N=c1[nH]c(c2cc(OCCCCCCCC)c(OCCCCCCCC)cc12)=N3
InChIInChI=1S/C97H148N8O10/c1-9-17-25-33-41-49-57-108-79-65-72-73(66-80(79)109-58-50-42-34-26-18-10-2)90-98-89(72)99-91-74-67-81(110-59-51-43-35-27-19-11-3)82(111-60-52-44-36-28-20-12-4)68-75(74)93(101-91)103-95-78-71-85(114-63-55-47-39-31-23-15-7)88(115-64-56-48-40-32-24-16-8)87(97(106)107)86(78)96(105-95)104-94-77-70-84(113-62-54-46-38-30-22-14-6)83(69-76(77)92(100-90)102-94)112-61-53-45-37-29-21-13-5/h65-71H,9-64H2,1-8H3,(H,106,107)(H4,98,99,100,101,102,103,104,105)
InChIKeySWJGAERKWVIPKI-UHFFFAOYSA-N
XLogP27.34
TPSA223.74 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds65
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001586.30
LogP ≤ 527.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid?
The IUPAC name of 6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid (CID 136657942) is 6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid.
What is the SMILES notation for 6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid?
The canonical SMILES for 6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid is CCCCCCCCOc1cc2c3[nH]c(c2cc1OCCCCCCCC)N=c1[nH]c(c2c(C(=O)O)c(OCCCCCCCC)c(OCCCCCCCC)cc12)=Nc1[nH]c(c2cc(OCCCCCCCC)c(OCCCCCCCC)cc12)N=c1[nH]c(c2cc(OCCCCCCCC)c(OCCCCCCCC)cc12)=N3.
What is the InChIKey of 6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid?
The InChIKey is SWJGAERKWVIPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H148N8O10/c1-9-17-25-33-41-49-57-108-79-65-72-73(66-80(79)109-58-50-42-34-26-18-10-2)90-98-89(72)99-91-74-67-81(110-59-51-43-35-27-19-11-3)82(111-60-52-44-36-28-20-12-4)68-75(74)93(101-91)103-95-78-71-85(114-63-55-47-39-31-23-15-7)88(115-64-56-48-40-32-24-16-8)87(97(106)107)86(78)96(105-95)104-94-77-70-84(113-62-54-46-38-30-22-14-6)83(69-76(77)92(100-90)102-94)112-61-53-45-37-29-21-13-5/h65-71H,9-64H2,1-8H3,(H,106,107)(H4,98,99,100,101,102,103,104,105).
What are the key properties of 6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid?
6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid has a molecular weight of 1586.30 g/mol, XLogP of 27.34, 65 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25,33,34-octaoctoxy-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(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid is sourced from PubChem (CID 136657942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).