5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene

C52H58N8O4 — CID 11040283

IUPAC5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene
SMILESCC(C)(C)OCc1cccc2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(COC(C)(C)C)cccc51)c1c(COC(C)(C)C)cccc41)-c1c(COC(C)(C)C)cccc1-3
InChIInChI=1S/C52H58N8O4/c1-49(2,3)61-25-29-17-13-21-33-37(29)45-53-41(33)58-46-39-31(27-63-51(7,8)9)19-15-23-35(39)43(55-46)60-48-40-32(28-64-52(10,11)12)20-16-24-36(40)44(56-48)59-47-38-30(26-62-50(4,5)6)18-14-22-34(38)42(54-47)57-45/h13-24H,25-28H2,1-12H3,(H2,53,54,55,56,57,58,59,60)
InChIKeyXHUIDFAPNNOGKL-UHFFFAOYSA-N
MW859.09 g/mol
LogP12.13
Rot. Bonds8

About 5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene

5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene (PubChem CID 11040283) has the molecular formula C52H58N8O4 and a molecular weight of 859.09 g/mol. Its IUPAC name is 5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene.

Molecular Properties

Compound Name5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene
PubChem CID11040283
Molecular FormulaC52H58N8O4
Molecular Weight859.09 g/mol
Exact Mass858.46
IUPAC Name5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene
SMILESCC(C)(C)OCc1cccc2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(COC(C)(C)C)cccc51)c1c(COC(C)(C)C)cccc41)-c1c(COC(C)(C)C)cccc1-3
InChIInChI=1S/C52H58N8O4/c1-49(2,3)61-25-29-17-13-21-33-37(29)45-53-41(33)58-46-39-31(27-63-51(7,8)9)19-15-23-35(39)43(55-46)60-48-40-32(28-64-52(10,11)12)20-16-24-36(40)44(56-48)59-47-38-30(26-62-50(4,5)6)18-14-22-34(38)42(54-47)57-45/h13-24H,25-28H2,1-12H3,(H2,53,54,55,56,57,58,59,60)
InChIKeyXHUIDFAPNNOGKL-UHFFFAOYSA-N
XLogP12.13
TPSA145.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.09
LogP ≤ 512.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene?
The IUPAC name of 5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene (CID 11040283) is 5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene.
What is the SMILES notation for 5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene?
The canonical SMILES for 5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene is CC(C)(C)OCc1cccc2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(COC(C)(C)C)cccc51)c1c(COC(C)(C)C)cccc41)-c1c(COC(C)(C)C)cccc1-3.
What is the InChIKey of 5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene?
The InChIKey is XHUIDFAPNNOGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N8O4/c1-49(2,3)61-25-29-17-13-21-33-37(29)45-53-41(33)58-46-39-31(27-63-51(7,8)9)19-15-23-35(39)43(55-46)60-48-40-32(28-64-52(10,11)12)20-16-24-36(40)44(56-48)59-47-38-30(26-62-50(4,5)6)18-14-22-34(38)42(54-47)57-45/h13-24H,25-28H2,1-12H3,(H2,53,54,55,56,57,58,59,60).
What are the key properties of 5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene?
5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene has a molecular weight of 859.09 g/mol, XLogP of 12.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,23,32-tetrakis[(2-methylpropan-2-yl)oxymethyl]-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(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene is sourced from PubChem (CID 11040283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).