2-[2-[[15,24,33-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethanol

C57H68N8O15 — CID 136702090

About 2-[2-[[15,24,33-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethanol

2-[2-[[15,24,33-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethanol (PubChem CID 136702090) has the molecular formula C57H68N8O15 and a molecular weight of 1105.21 g/mol. Its IUPAC name is 2-[2-[[15,24,33-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[[15,24,33-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethanol
• PubChem CID: 136702090
• Molecular Formula: C57H68N8O15
• Molecular Weight: 1105.21 g/mol
• Exact Mass: 1104.48
• IUPAC Name: 2-[2-[[15,24,33-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethanol
• SMILES: COCCOCCOCCOc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(OCCOCCO)cc41)-c1ccc(OCCOCCOCCOC)cc1-3)c1ccc(OCCOCCOCCOC)cc21
• InChI: InChI=1S/C57H68N8O15/c1-67-14-17-71-20-23-74-27-31-78-39-5-9-43-47(35-39)56-61-51(43)59-54-46-34-38(77-30-26-70-13-12-66)4-8-42(46)50(58-54)60-55-48-36-40(79-32-28-75-24-21-72-18-15-68-2)6-10-44(48)52(62-55)64-57-49-37-41(7-11-45(49)53(63-56)65-57)80-33-29-76-25-22-73-19-16-69-3/h4-11,34-37,66H,12-33H2,1-3H3,(H2,58,59,60,61,62,63,64,65)
• InChIKey: MWDOJBLLKHAFFS-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 258.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.21
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[15,24,33-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethanol?

The IUPAC name of 2-[2-[[15,24,33-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethanol (CID 136702090) is 2-[2-[[15,24,33-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[[15,24,33-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethanol?

The canonical SMILES for 2-[2-[[15,24,33-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethanol is COCCOCCOCCOc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(OCCOCCO)cc41)-c1ccc(OCCOCCOCCOC)cc1-3)c1ccc(OCCOCCOCCOC)cc21.

What is the InChIKey of 2-[2-[[15,24,33-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethanol?

The InChIKey is MWDOJBLLKHAFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H68N8O15/c1-67-14-17-71-20-23-74-27-31-78-39-5-9-43-47(35-39)56-61-51(43)59-54-46-34-38(77-30-26-70-13-12-66)4-8-42(46)50(58-54)60-55-48-36-40(79-32-28-75-24-21-72-18-15-68-2)6-10-44(48)52(62-55)64-57-49-37-41(7-11-45(49)53(63-56)65-57)80-33-29-76-25-22-73-19-16-69-3/h4-11,34-37,66H,12-33H2,1-3H3,(H2,58,59,60,61,62,63,64,65).

What are the key properties of 2-[2-[[15,24,33-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethanol?

2-[2-[[15,24,33-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethanol has a molecular weight of 1105.21 g/mol, XLogP of 6.43, 36 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[15,24,33-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethanol is sourced from PubChem (CID 136702090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).