2-[12,18,39-tris(carboxymethyl)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]acetic acid

C44H40O16 — CID 100943986

About 2-[12,18,39-tris(carboxymethyl)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]acetic acid

2-[12,18,39-tris(carboxymethyl)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]acetic acid (PubChem CID 100943986) has the molecular formula C44H40O16 and a molecular weight of 824.79 g/mol. Its IUPAC name is 2-[12,18,39-tris(carboxymethyl)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[12,18,39-tris(carboxymethyl)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]acetic acid
• PubChem CID: 100943986
• Molecular Formula: C44H40O16
• Molecular Weight: 824.79 g/mol
• Exact Mass: 824.23
• IUPAC Name: 2-[12,18,39-tris(carboxymethyl)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]acetic acid
• SMILES: CC1c2cc3c4c(CC(=O)O)c2OCOc2c1cc1c(c2CC(=O)O)OCOc2c(cc5c(c2CC(=O)O)OCOc2c(cc(c(c2CC(=O)O)OCO4)C3C)C5C)C1C
• InChI: InChI=1S/C44H40O16/c1-17-21-5-23-18(2)25-7-27-20(4)28-8-26-19(3)24-6-22(17)38-30(10-34(47)48)40(24)56-15-58-42(26)32(12-36(51)52)44(28)60-16-59-43(27)31(11-35(49)50)41(25)57-14-55-39(23)29(9-33(45)46)37(21)53-13-54-38/h5-8,17-20H,9-16H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)
• InChIKey: YRXMHZWXJXQDQU-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 223.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.79
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[12,18,39-tris(carboxymethyl)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]acetic acid?

The IUPAC name of 2-[12,18,39-tris(carboxymethyl)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]acetic acid (CID 100943986) is 2-[12,18,39-tris(carboxymethyl)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]acetic acid.

What is the SMILES notation for 2-[12,18,39-tris(carboxymethyl)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]acetic acid?

The canonical SMILES for 2-[12,18,39-tris(carboxymethyl)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]acetic acid is CC1c2cc3c4c(CC(=O)O)c2OCOc2c1cc1c(c2CC(=O)O)OCOc2c(cc5c(c2CC(=O)O)OCOc2c(cc(c(c2CC(=O)O)OCO4)C3C)C5C)C1C.

What is the InChIKey of 2-[12,18,39-tris(carboxymethyl)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]acetic acid?

The InChIKey is YRXMHZWXJXQDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40O16/c1-17-21-5-23-18(2)25-7-27-20(4)28-8-26-19(3)24-6-22(17)38-30(10-34(47)48)40(24)56-15-58-42(26)32(12-36(51)52)44(28)60-16-59-43(27)31(11-35(49)50)41(25)57-14-55-39(23)29(9-33(45)46)37(21)53-13-54-38/h5-8,17-20H,9-16H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52).

What are the key properties of 2-[12,18,39-tris(carboxymethyl)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]acetic acid?

2-[12,18,39-tris(carboxymethyl)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]acetic acid has a molecular weight of 824.79 g/mol, XLogP of 6.03, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[12,18,39-tris(carboxymethyl)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]acetic acid is sourced from PubChem (CID 100943986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).