7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C61H76N2O14 — CID 89394143

IUPAC7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCOCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(Cc1ccccc1)C5=O
InChIInChI=1S/C61H76N2O14/c1-36(27-70-38(3)29-72-40(5)31-74-42(7)33-76-44(9)35-77-43(8)34-75-41(6)32-73-39(4)30-71-37(2)28-69-25-24-68-10)63-60(66)52-22-18-48-46-16-20-50-56-51(59(65)62(58(50)64)26-45-14-12-11-13-15-45)21-17-47(54(46)56)49-19-23-53(61(63)67)57(52)55(48)49/h11-23,36-44H,24-35H2,1-10H3
InChIKeyLAXHFLKSZKGLHJ-UHFFFAOYSA-N
MW1061.28 g/mol
LogP9.42
Rot. Bonds32

About 7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 89394143) has the molecular formula C61H76N2O14 and a molecular weight of 1061.28 g/mol. Its IUPAC name is 7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID89394143
Molecular FormulaC61H76N2O14
Molecular Weight1061.28 g/mol
Exact Mass1060.53
IUPAC Name7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCOCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(Cc1ccccc1)C5=O
InChIInChI=1S/C61H76N2O14/c1-36(27-70-38(3)29-72-40(5)31-74-42(7)33-76-44(9)35-77-43(8)34-75-41(6)32-73-39(4)30-71-37(2)28-69-25-24-68-10)63-60(66)52-22-18-48-46-16-20-50-56-51(59(65)62(58(50)64)26-45-14-12-11-13-15-45)21-17-47(54(46)56)49-19-23-53(61(63)67)57(52)55(48)49/h11-23,36-44H,24-35H2,1-10H3
InChIKeyLAXHFLKSZKGLHJ-UHFFFAOYSA-N
XLogP9.42
TPSA167.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.28
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 89394143) is 7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is COCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(Cc1ccccc1)C5=O.
What is the InChIKey of 7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is LAXHFLKSZKGLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H76N2O14/c1-36(27-70-38(3)29-72-40(5)31-74-42(7)33-76-44(9)35-77-43(8)34-75-41(6)32-73-39(4)30-71-37(2)28-69-25-24-68-10)63-60(66)52-22-18-48-46-16-20-50-56-51(59(65)62(58(50)64)26-45-14-12-11-13-15-45)21-17-47(54(46)56)49-19-23-53(61(63)67)57(52)55(48)49/h11-23,36-44H,24-35H2,1-10H3.
What are the key properties of 7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 1061.28 g/mol, XLogP of 9.42, 32 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-18-[1-[1-[1-[1-[1-[1-[1-[1-[1-(2-methoxyethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 89394143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).