tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate

C66H58N8O8 — CID 54763413

IUPACtetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate
SMILESCOC(=O)c1nn2c(c1C(=O)OC)C[C@H]1c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc([nH]5)c3-c3ccc(C)cc3)[C@@H]3Cn5nc(C(=O)OC)c(C(=O)OC)c5C[C@@H]43)[C@H]1C2
InChIInChI=1S/C66H58N8O8/c1-33-9-17-37(18-10-33)51-45-25-27-47(67-45)53(39-21-13-35(3)14-22-39)60-44-32-74-50(56(64(76)80-6)62(72-74)66(78)82-8)30-42(44)58(70-60)52(38-19-11-34(2)12-20-38)46-26-28-48(68-46)54(40-23-15-36(4)16-24-40)59-43-31-73-49(29-41(43)57(51)69-59)55(63(75)79-5)61(71-73)65(77)81-7/h9-28,41-44,67-68H,29-32H2,1-8H3/b51-45-,52-46-,53-47-,54-48-,57-51-,58-52-,59-54-,60-53-/t41-,42-,43-,44+/m1/s1
InChIKeyCLRPQGZJVOYYNV-YDSUEIJWSA-N
MW1091.24 g/mol
LogP12.00
Rot. Bonds8

About tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate

tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate (PubChem CID 54763413) has the molecular formula C66H58N8O8 and a molecular weight of 1091.24 g/mol. Its IUPAC name is tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate
PubChem CID54763413
Molecular FormulaC66H58N8O8
Molecular Weight1091.24 g/mol
Exact Mass1090.44
IUPAC Nametetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate
SMILESCOC(=O)c1nn2c(c1C(=O)OC)C[C@H]1c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc([nH]5)c3-c3ccc(C)cc3)[C@@H]3Cn5nc(C(=O)OC)c(C(=O)OC)c5C[C@@H]43)[C@H]1C2
InChIInChI=1S/C66H58N8O8/c1-33-9-17-37(18-10-33)51-45-25-27-47(67-45)53(39-21-13-35(3)14-22-39)60-44-32-74-50(56(64(76)80-6)62(72-74)66(78)82-8)30-42(44)58(70-60)52(38-19-11-34(2)12-20-38)46-26-28-48(68-46)54(40-23-15-36(4)16-24-40)59-43-31-73-49(29-41(43)57(51)69-59)55(63(75)79-5)61(71-73)65(77)81-7/h9-28,41-44,67-68H,29-32H2,1-8H3/b51-45-,52-46-,53-47-,54-48-,57-51-,58-52-,59-54-,60-53-/t41-,42-,43-,44+/m1/s1
InChIKeyCLRPQGZJVOYYNV-YDSUEIJWSA-N
XLogP12.00
TPSA198.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.24
LogP ≤ 512.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate?
The IUPAC name of tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate (CID 54763413) is tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate.
What is the SMILES notation for tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate?
The canonical SMILES for tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate is COC(=O)c1nn2c(c1C(=O)OC)C[C@H]1c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc([nH]5)c3-c3ccc(C)cc3)[C@@H]3Cn5nc(C(=O)OC)c(C(=O)OC)c5C[C@@H]43)[C@H]1C2.
What is the InChIKey of tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate?
The InChIKey is CLRPQGZJVOYYNV-YDSUEIJWSA-N. The full InChI is InChI=1S/C66H58N8O8/c1-33-9-17-37(18-10-33)51-45-25-27-47(67-45)53(39-21-13-35(3)14-22-39)60-44-32-74-50(56(64(76)80-6)62(72-74)66(78)82-8)30-42(44)58(70-60)52(38-19-11-34(2)12-20-38)46-26-28-48(68-46)54(40-23-15-36(4)16-24-40)59-43-31-73-49(29-41(43)57(51)69-59)55(63(75)79-5)61(71-73)65(77)81-7/h9-28,41-44,67-68H,29-32H2,1-8H3/b51-45-,52-46-,53-47-,54-48-,57-51-,58-52-,59-54-,60-53-/t41-,42-,43-,44+/m1/s1.
What are the key properties of tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate?
tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate has a molecular weight of 1091.24 g/mol, XLogP of 12.00, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetrakis(4-methylphenyl)-11,12,28,29,35,36,37,38-octazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),12,14,18,20,22,24,29,31-tridecaene-13,14,30,31-tetracarboxylate is sourced from PubChem (CID 54763413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).