37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone

C60H64N8O12 — CID 102425551

IUPAC37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone
SMILESCOc1c2ccc3c(OCC(C)C)cc(nc13)C(=O)Nc1ccc3c(OCC(C)C)cc(nc3c1OC)C(=O)Nc1ccc3c(OCC(C)C)cc(nc3c1OC)C(=O)Nc1ccc3c(OCC(C)C)cc(nc3c1OC)C(=O)N2
InChIInChI=1S/C60H64N8O12/c1-29(2)25-77-45-21-41-57(69)65-38-18-14-34-47(79-27-31(5)6)23-43(63-50(34)54(38)74-10)59(71)67-40-20-16-36-48(80-28-32(7)8)24-44(64-52(36)56(40)76-12)60(72)68-39-19-15-35-46(78-26-30(3)4)22-42(62-51(35)55(39)75-11)58(70)66-37-17-13-33(45)49(61-41)53(37)73-9/h13-24,29-32H,25-28H2,1-12H3,(H,65,69)(H,66,70)(H,67,71)(H,68,72)
InChIKeyXROMZLDHXNXIKC-UHFFFAOYSA-N
MW1089.22 g/mol
LogP11.38
Rot. Bonds16

About 37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone

37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone (PubChem CID 102425551) has the molecular formula C60H64N8O12 and a molecular weight of 1089.22 g/mol. Its IUPAC name is 37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone.

Molecular Properties

Compound Name37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone
PubChem CID102425551
Molecular FormulaC60H64N8O12
Molecular Weight1089.22 g/mol
Exact Mass1088.46
IUPAC Name37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone
SMILESCOc1c2ccc3c(OCC(C)C)cc(nc13)C(=O)Nc1ccc3c(OCC(C)C)cc(nc3c1OC)C(=O)Nc1ccc3c(OCC(C)C)cc(nc3c1OC)C(=O)Nc1ccc3c(OCC(C)C)cc(nc3c1OC)C(=O)N2
InChIInChI=1S/C60H64N8O12/c1-29(2)25-77-45-21-41-57(69)65-38-18-14-34-47(79-27-31(5)6)23-43(63-50(34)54(38)74-10)59(71)67-40-20-16-36-48(80-28-32(7)8)24-44(64-52(36)56(40)76-12)60(72)68-39-19-15-35-46(78-26-30(3)4)22-42(62-51(35)55(39)75-11)58(70)66-37-17-13-33(45)49(61-41)53(37)73-9/h13-24,29-32H,25-28H2,1-12H3,(H,65,69)(H,66,70)(H,67,71)(H,68,72)
InChIKeyXROMZLDHXNXIKC-UHFFFAOYSA-N
XLogP11.38
TPSA241.80 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.22
LogP ≤ 511.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone?
The IUPAC name of 37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone (CID 102425551) is 37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone.
What is the SMILES notation for 37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone?
The canonical SMILES for 37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone is COc1c2ccc3c(OCC(C)C)cc(nc13)C(=O)Nc1ccc3c(OCC(C)C)cc(nc3c1OC)C(=O)Nc1ccc3c(OCC(C)C)cc(nc3c1OC)C(=O)Nc1ccc3c(OCC(C)C)cc(nc3c1OC)C(=O)N2.
What is the InChIKey of 37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone?
The InChIKey is XROMZLDHXNXIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64N8O12/c1-29(2)25-77-45-21-41-57(69)65-38-18-14-34-47(79-27-31(5)6)23-43(63-50(34)54(38)74-10)59(71)67-40-20-16-36-48(80-28-32(7)8)24-44(64-52(36)56(40)76-12)60(72)68-39-19-15-35-46(78-26-30(3)4)22-42(62-51(35)55(39)75-11)58(70)66-37-17-13-33(45)49(61-41)53(37)73-9/h13-24,29-32H,25-28H2,1-12H3,(H,65,69)(H,66,70)(H,67,71)(H,68,72).
What are the key properties of 37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone?
37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone has a molecular weight of 1089.22 g/mol, XLogP of 11.38, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 37,40,43,46-tetramethoxy-6,15,24,33-tetrakis(2-methylpropoxy)-2,11,20,29,39,42,45,48-octazanonacyclo[29.5.3.34,10.313,19.322,28.034,38.07,47.016,44.025,41]octatetraconta-1(37),4,6,8,10(46),13,15,17,19(43),22,24,26,28(40),31,33,35,38,41,44,47-icosaene-3,12,21,30-tetrone is sourced from PubChem (CID 102425551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).