3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid

C46H54N6O4 — CID 59435260

About 3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid

3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid (PubChem CID 59435260) has the molecular formula C46H54N6O4 and a molecular weight of 754.98 g/mol. Its IUPAC name is 3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid
• PubChem CID: 59435260
• Molecular Formula: C46H54N6O4
• Molecular Weight: 754.98 g/mol
• Exact Mass: 754.42
• IUPAC Name: 3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid
• SMILES: CCC1=C(C)C2=N/C1=C1/N=C(C(C)=C1CC)c1[nH]c(c(CC)c1C)/C=c1/[nH]/c(c(CCC(=O)O)c1C)=c1\[nH]/c(c(C)c1CCC(=O)O)=C\c1[nH]c2c(C)c1CC
• InChI: InChI=1S/C46H54N6O4/c1-11-27-23(7)39-41-25(9)29(13-3)43(51-41)44-30(14-4)26(10)42(52-44)40-24(8)28(12-2)36(50-40)20-34-22(6)32(16-18-38(55)56)46(48-34)45-31(15-17-37(53)54)21(5)33(47-45)19-35(27)49-39/h19-20,47-50H,11-18H2,1-10H3,(H,53,54)(H,55,56)/b33-19-,34-20+,35-19+,36-20+,41-39+,42-40+,44-43+,46-45-
• InChIKey: CFFQJCYCNYRCCU-CRRFMCMZSA-N
• XLogP: 7.62
• TPSA: 162.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.98
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid?

The IUPAC name of 3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid (CID 59435260) is 3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid.

What is the SMILES notation for 3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid?

The canonical SMILES for 3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid is CCC1=C(C)C2=N/C1=C1/N=C(C(C)=C1CC)c1[nH]c(c(CC)c1C)/C=c1/[nH]/c(c(CCC(=O)O)c1C)=c1\[nH]/c(c(C)c1CCC(=O)O)=C\c1[nH]c2c(C)c1CC.

What is the InChIKey of 3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid?

The InChIKey is CFFQJCYCNYRCCU-CRRFMCMZSA-N. The full InChI is InChI=1S/C46H54N6O4/c1-11-27-23(7)39-41-25(9)29(13-3)43(51-41)44-30(14-4)26(10)42(52-44)40-24(8)28(12-2)36(50-40)20-34-22(6)32(16-18-38(55)56)46(48-34)45-31(15-17-37(53)54)21(5)33(47-45)19-35(27)49-39/h19-20,47-50H,11-18H2,1-10H3,(H,53,54)(H,55,56)/b33-19-,34-20+,35-19+,36-20+,41-39+,42-40+,44-43+,46-45-.

What are the key properties of 3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid?

3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid has a molecular weight of 754.98 g/mol, XLogP of 7.62, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid is sourced from PubChem (CID 59435260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).