tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetraphenyl-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

C62H50N8O8 — CID 54763412

IUPACtetramethyl (9S,17S,26S,34S)-2,7,19,24-tetraphenyl-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(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)[C@@H]3Cn5nc(C(=O)OC)c(C(=O)OC)c5C[C@@H]43)[C@H]1C2
InChIInChI=1S/C62H50N8O8/c1-75-59(71)51-45-29-37-39(31-69(45)67-57(51)61(73)77-3)55-49(35-21-13-7-14-22-35)43-28-26-42(64-43)48(34-19-11-6-12-20-34)54-38-30-46-52(60(72)76-2)58(62(74)78-4)68-70(46)32-40(38)56(66-54)50(36-23-15-8-16-24-36)44-27-25-41(63-44)47(53(37)65-55)33-17-9-5-10-18-33/h5-28,37-40,63-64H,29-32H2,1-4H3/b47-41-,48-42-,49-43-,50-44-,53-47-,54-48-,55-49-,56-50-/t37-,38-,39-,40+/m1/s1
InChIKeyYXLYNKNDCGUYHH-SBVFSIAKSA-N
MW1035.13 g/mol
LogP10.77
Rot. Bonds8

About tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetraphenyl-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-tetraphenyl-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 54763412) has the molecular formula C62H50N8O8 and a molecular weight of 1035.13 g/mol. Its IUPAC name is tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetraphenyl-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-tetraphenyl-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 CID54763412
Molecular FormulaC62H50N8O8
Molecular Weight1035.13 g/mol
Exact Mass1034.38
IUPAC Nametetramethyl (9S,17S,26S,34S)-2,7,19,24-tetraphenyl-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(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)[C@@H]3Cn5nc(C(=O)OC)c(C(=O)OC)c5C[C@@H]43)[C@H]1C2
InChIInChI=1S/C62H50N8O8/c1-75-59(71)51-45-29-37-39(31-69(45)67-57(51)61(73)77-3)55-49(35-21-13-7-14-22-35)43-28-26-42(64-43)48(34-19-11-6-12-20-34)54-38-30-46-52(60(72)76-2)58(62(74)78-4)68-70(46)32-40(38)56(66-54)50(36-23-15-8-16-24-36)44-27-25-41(63-44)47(53(37)65-55)33-17-9-5-10-18-33/h5-28,37-40,63-64H,29-32H2,1-4H3/b47-41-,48-42-,49-43-,50-44-,53-47-,54-48-,55-49-,56-50-/t37-,38-,39-,40+/m1/s1
InChIKeyYXLYNKNDCGUYHH-SBVFSIAKSA-N
XLogP10.77
TPSA198.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.13
LogP ≤ 510.77
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-tetraphenyl-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-tetraphenyl-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-tetraphenyl-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 54763412) is tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetraphenyl-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-tetraphenyl-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-tetraphenyl-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(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)[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-tetraphenyl-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 YXLYNKNDCGUYHH-SBVFSIAKSA-N. The full InChI is InChI=1S/C62H50N8O8/c1-75-59(71)51-45-29-37-39(31-69(45)67-57(51)61(73)77-3)55-49(35-21-13-7-14-22-35)43-28-26-42(64-43)48(34-19-11-6-12-20-34)54-38-30-46-52(60(72)76-2)58(62(74)78-4)68-70(46)32-40(38)56(66-54)50(36-23-15-8-16-24-36)44-27-25-41(63-44)47(53(37)65-55)33-17-9-5-10-18-33/h5-28,37-40,63-64H,29-32H2,1-4H3/b47-41-,48-42-,49-43-,50-44-,53-47-,54-48-,55-49-,56-50-/t37-,38-,39-,40+/m1/s1.
What are the key properties of tetramethyl (9S,17S,26S,34S)-2,7,19,24-tetraphenyl-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-tetraphenyl-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 1035.13 g/mol, XLogP of 10.77, 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-tetraphenyl-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 54763412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).