4-[[15,16,24,25,33,34-hexakis[2-(dimethylamino)ethylsulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzoic acid

C63H76N14O3S6 — CID 10148768

About 4-[[15,16,24,25,33,34-hexakis[2-(dimethylamino)ethylsulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzoic acid

4-[[15,16,24,25,33,34-hexakis[2-(dimethylamino)ethylsulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzoic acid (PubChem CID 10148768) has the molecular formula C63H76N14O3S6 and a molecular weight of 1269.80 g/mol. Its IUPAC name is 4-[[15,16,24,25,33,34-hexakis[2-(dimethylamino)ethylsulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[15,16,24,25,33,34-hexakis[2-(dimethylamino)ethylsulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzoic acid
• PubChem CID: 10148768
• Molecular Formula: C63H76N14O3S6
• Molecular Weight: 1269.80 g/mol
• Exact Mass: 1268.45
• IUPAC Name: 4-[[15,16,24,25,33,34-hexakis[2-(dimethylamino)ethylsulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzoic acid
• SMILES: CN(C)CCSc1cc2c(cc1SCCN(C)C)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(Oc5ccc(C(=O)O)cc5)ccc41)c1cc(SCCN(C)C)c(SCCN(C)C)cc31)-c1cc(SCCN(C)C)c(SCCN(C)C)cc1-2
• InChI: InChI=1S/C63H76N14O3S6/c1-72(2)19-25-81-49-32-43-44(33-50(49)82-26-20-73(3)4)59-67-57(43)65-55-41-18-17-40(80-39-15-13-38(14-16-39)63(78)79)31-42(41)56(64-55)66-58-45-34-51(83-27-21-74(5)6)52(84-28-22-75(7)8)35-46(45)60(68-58)70-62-48-37-54(86-30-24-77(11)12)53(85-29-23-76(9)10)36-47(48)61(69-59)71-62/h13-18,31-37H,19-30H2,1-12H3,(H,78,79)(H2,64,65,66,67,68,69,70,71)
• InChIKey: JVXFNTLBGMAUDX-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 174.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.80
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[[15,16,24,25,33,34-hexakis[2-(dimethylamino)ethylsulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzoic acid?

The IUPAC name of 4-[[15,16,24,25,33,34-hexakis[2-(dimethylamino)ethylsulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzoic acid (CID 10148768) is 4-[[15,16,24,25,33,34-hexakis[2-(dimethylamino)ethylsulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzoic acid.

What is the SMILES notation for 4-[[15,16,24,25,33,34-hexakis[2-(dimethylamino)ethylsulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzoic acid?

The canonical SMILES for 4-[[15,16,24,25,33,34-hexakis[2-(dimethylamino)ethylsulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzoic acid is CN(C)CCSc1cc2c(cc1SCCN(C)C)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(Oc5ccc(C(=O)O)cc5)ccc41)c1cc(SCCN(C)C)c(SCCN(C)C)cc31)-c1cc(SCCN(C)C)c(SCCN(C)C)cc1-2.

What is the InChIKey of 4-[[15,16,24,25,33,34-hexakis[2-(dimethylamino)ethylsulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzoic acid?

The InChIKey is JVXFNTLBGMAUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H76N14O3S6/c1-72(2)19-25-81-49-32-43-44(33-50(49)82-26-20-73(3)4)59-67-57(43)65-55-41-18-17-40(80-39-15-13-38(14-16-39)63(78)79)31-42(41)56(64-55)66-58-45-34-51(83-27-21-74(5)6)52(84-28-22-75(7)8)35-46(45)60(68-58)70-62-48-37-54(86-30-24-77(11)12)53(85-29-23-76(9)10)36-47(48)61(69-59)71-62/h13-18,31-37H,19-30H2,1-12H3,(H,78,79)(H2,64,65,66,67,68,69,70,71).

What are the key properties of 4-[[15,16,24,25,33,34-hexakis[2-(dimethylamino)ethylsulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzoic acid?

4-[[15,16,24,25,33,34-hexakis[2-(dimethylamino)ethylsulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzoic acid has a molecular weight of 1269.80 g/mol, XLogP of 12.28, 27 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[15,16,24,25,33,34-hexakis[2-(dimethylamino)ethylsulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]benzoic acid is sourced from PubChem (CID 10148768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).