3-[4-[[15,24,33-tris[4-(2-carboxyethyl)phenoxy]-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]phenyl]propanoic acid

C68H50N8O12 — CID 177420174

About 3-[4-[[15,24,33-tris[4-(2-carboxyethyl)phenoxy]-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]phenyl]propanoic acid

3-[4-[[15,24,33-tris[4-(2-carboxyethyl)phenoxy]-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]phenyl]propanoic acid (PubChem CID 177420174) has the molecular formula C68H50N8O12 and a molecular weight of 1171.19 g/mol. Its IUPAC name is 3-[4-[[15,24,33-tris[4-(2-carboxyethyl)phenoxy]-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]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[15,24,33-tris[4-(2-carboxyethyl)phenoxy]-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]phenyl]propanoic acid
• PubChem CID: 177420174
• Molecular Formula: C68H50N8O12
• Molecular Weight: 1171.19 g/mol
• Exact Mass: 1170.35
• IUPAC Name: 3-[4-[[15,24,33-tris[4-(2-carboxyethyl)phenoxy]-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]phenyl]propanoic acid
• SMILES: O=C(O)CCc1ccc(Oc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(Oc6ccc(CCC(=O)O)cc6)cc52)-c2ccc(Oc5ccc(CCC(=O)O)cc5)cc2-4)c2ccc(Oc4ccc(CCC(=O)O)cc4)cc32)cc1
• InChI: InChI=1S/C68H50N8O12/c77-57(78)29-9-37-1-13-41(14-2-37)85-45-21-25-49-53(33-45)65-69-61(49)74-66-55-35-47(87-43-17-5-39(6-18-43)11-31-59(81)82)23-27-51(55)63(71-66)76-68-56-36-48(88-44-19-7-40(8-20-44)12-32-60(83)84)24-28-52(56)64(72-68)75-67-54-34-46(22-26-50(54)62(70-67)73-65)86-42-15-3-38(4-16-42)10-30-58(79)80/h1-8,13-28,33-36H,9-12,29-32H2,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H2,69,70,71,72,73,74,75,76)
• InChIKey: JWRJBBBXKNRHIM-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 295.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1171.19
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[15,24,33-tris[4-(2-carboxyethyl)phenoxy]-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]phenyl]propanoic acid?

The IUPAC name of 3-[4-[[15,24,33-tris[4-(2-carboxyethyl)phenoxy]-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]phenyl]propanoic acid (CID 177420174) is 3-[4-[[15,24,33-tris[4-(2-carboxyethyl)phenoxy]-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]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[[15,24,33-tris[4-(2-carboxyethyl)phenoxy]-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]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[[15,24,33-tris[4-(2-carboxyethyl)phenoxy]-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]phenyl]propanoic acid is O=C(O)CCc1ccc(Oc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(Oc6ccc(CCC(=O)O)cc6)cc52)-c2ccc(Oc5ccc(CCC(=O)O)cc5)cc2-4)c2ccc(Oc4ccc(CCC(=O)O)cc4)cc32)cc1.

What is the InChIKey of 3-[4-[[15,24,33-tris[4-(2-carboxyethyl)phenoxy]-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]phenyl]propanoic acid?

The InChIKey is JWRJBBBXKNRHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50N8O12/c77-57(78)29-9-37-1-13-41(14-2-37)85-45-21-25-49-53(33-45)65-69-61(49)74-66-55-35-47(87-43-17-5-39(6-18-43)11-31-59(81)82)23-27-51(55)63(71-66)76-68-56-36-48(88-44-19-7-40(8-20-44)12-32-60(83)84)24-28-52(56)64(72-68)75-67-54-34-46(22-26-50(54)62(70-67)73-65)86-42-15-3-38(4-16-42)10-30-58(79)80/h1-8,13-28,33-36H,9-12,29-32H2,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H2,69,70,71,72,73,74,75,76).

What are the key properties of 3-[4-[[15,24,33-tris[4-(2-carboxyethyl)phenoxy]-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]phenyl]propanoic acid?

3-[4-[[15,24,33-tris[4-(2-carboxyethyl)phenoxy]-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]phenyl]propanoic acid has a molecular weight of 1171.19 g/mol, XLogP of 14.11, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[15,24,33-tris[4-(2-carboxyethyl)phenoxy]-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]phenyl]propanoic acid is sourced from PubChem (CID 177420174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).