6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C40H34N8O8 — CID 135623880

IUPAC6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCOc1cc2c(cc1OC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OC)c(OC)cc41)-c1cc(OC)c(OC)cc1-3)c1cc(OC)c(OC)cc21
InChIInChI=1S/C40H34N8O8/c1-49-25-9-17-18(10-26(25)50-2)34-41-33(17)45-35-19-11-27(51-3)28(52-4)12-20(19)37(42-35)47-39-23-15-31(55-7)32(56-8)16-24(23)40(44-39)48-38-22-14-30(54-6)29(53-5)13-21(22)36(43-38)46-34/h9-16H,1-8H3,(H2,41,42,43,44,45,46,47,48)
InChIKeyXMYZZSWDODAEQF-UHFFFAOYSA-N
MW754.76 g/mol
LogP6.94
Rot. Bonds8

About 6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 135623880) has the molecular formula C40H34N8O8 and a molecular weight of 754.76 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID135623880
Molecular FormulaC40H34N8O8
Molecular Weight754.76 g/mol
Exact Mass754.25
IUPAC Name6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCOc1cc2c(cc1OC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OC)c(OC)cc41)-c1cc(OC)c(OC)cc1-3)c1cc(OC)c(OC)cc21
InChIInChI=1S/C40H34N8O8/c1-49-25-9-17-18(10-26(25)50-2)34-41-33(17)45-35-19-11-27(51-3)28(52-4)12-20(19)37(42-35)47-39-23-15-31(55-7)32(56-8)16-24(23)40(44-39)48-38-22-14-30(54-6)29(53-5)13-21(22)36(43-38)46-34/h9-16H,1-8H3,(H2,41,42,43,44,45,46,47,48)
InChIKeyXMYZZSWDODAEQF-UHFFFAOYSA-N
XLogP6.94
TPSA182.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.76
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 135623880) is 6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is COc1cc2c(cc1OC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(OC)c(OC)cc41)-c1cc(OC)c(OC)cc1-3)c1cc(OC)c(OC)cc21.
What is the InChIKey of 6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is XMYZZSWDODAEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N8O8/c1-49-25-9-17-18(10-26(25)50-2)34-41-33(17)45-35-19-11-27(51-3)28(52-4)12-20(19)37(42-35)47-39-23-15-31(55-7)32(56-8)16-24(23)40(44-39)48-38-22-14-30(54-6)29(53-5)13-21(22)36(43-38)46-34/h9-16H,1-8H3,(H2,41,42,43,44,45,46,47,48).
What are the key properties of 6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 754.76 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25,33,34-octamethoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 135623880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).