[18-(acetyloxymethyl)-12,39-bis[(1,3-dioxoisoindol-2-yl)methyl]-25,29,33,37-tetrapropyl-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]methyl acetate

C68H66N2O16 — CID 23241962

About [18-(acetyloxymethyl)-12,39-bis[(1,3-dioxoisoindol-2-yl)methyl]-25,29,33,37-tetrapropyl-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]methyl acetate

[18-(acetyloxymethyl)-12,39-bis[(1,3-dioxoisoindol-2-yl)methyl]-25,29,33,37-tetrapropyl-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]methyl acetate (PubChem CID 23241962) has the molecular formula C68H66N2O16 and a molecular weight of 1167.27 g/mol. Its IUPAC name is [18-(acetyloxymethyl)-12,39-bis[(1,3-dioxoisoindol-2-yl)methyl]-25,29,33,37-tetrapropyl-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]methyl acetate.

Molecular Properties

• Compound Name: [18-(acetyloxymethyl)-12,39-bis[(1,3-dioxoisoindol-2-yl)methyl]-25,29,33,37-tetrapropyl-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]methyl acetate
• PubChem CID: 23241962
• Molecular Formula: C68H66N2O16
• Molecular Weight: 1167.27 g/mol
• Exact Mass: 1166.44
• IUPAC Name: [18-(acetyloxymethyl)-12,39-bis[(1,3-dioxoisoindol-2-yl)methyl]-25,29,33,37-tetrapropyl-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]methyl acetate
• SMILES: CCCC1c2cc3c4c(COC(C)=O)c2OCOc2c1cc1c(c2CN2C(=O)c5ccccc5C2=O)OCOc2c(cc5c(c2COC(C)=O)OCOc2c(cc(c(c2CN2C(=O)c6ccccc6C2=O)OCO4)C3CCC)C5CCC)C1CCC
• InChI: InChI=1S/C68H66N2O16/c1-7-15-37-45-23-46-38(16-8-2)51-26-52-40(18-10-4)48-24-47-39(17-9-3)50-25-49(37)61-55(29-77-35(5)71)62(50)84-33-81-59(47)54(28-70-67(75)43-21-13-14-22-44(43)68(70)76)60(48)82-34-86-64(52)56(30-78-36(6)72)63(51)85-32-80-58(46)53(57(45)79-31-83-61)27-69-65(73)41-19-11-12-20-42(41)66(69)74/h11-14,19-26,37-40H,7-10,15-18,27-34H2,1-6H3
• InChIKey: IDUGIYAYLFBGSI-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 201.20 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.27
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [18-(acetyloxymethyl)-12,39-bis[(1,3-dioxoisoindol-2-yl)methyl]-25,29,33,37-tetrapropyl-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]methyl acetate?

The IUPAC name of [18-(acetyloxymethyl)-12,39-bis[(1,3-dioxoisoindol-2-yl)methyl]-25,29,33,37-tetrapropyl-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]methyl acetate (CID 23241962) is [18-(acetyloxymethyl)-12,39-bis[(1,3-dioxoisoindol-2-yl)methyl]-25,29,33,37-tetrapropyl-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]methyl acetate.

What is the SMILES notation for [18-(acetyloxymethyl)-12,39-bis[(1,3-dioxoisoindol-2-yl)methyl]-25,29,33,37-tetrapropyl-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]methyl acetate?

The canonical SMILES for [18-(acetyloxymethyl)-12,39-bis[(1,3-dioxoisoindol-2-yl)methyl]-25,29,33,37-tetrapropyl-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]methyl acetate is CCCC1c2cc3c4c(COC(C)=O)c2OCOc2c1cc1c(c2CN2C(=O)c5ccccc5C2=O)OCOc2c(cc5c(c2COC(C)=O)OCOc2c(cc(c(c2CN2C(=O)c6ccccc6C2=O)OCO4)C3CCC)C5CCC)C1CCC.

What is the InChIKey of [18-(acetyloxymethyl)-12,39-bis[(1,3-dioxoisoindol-2-yl)methyl]-25,29,33,37-tetrapropyl-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]methyl acetate?

The InChIKey is IDUGIYAYLFBGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H66N2O16/c1-7-15-37-45-23-46-38(16-8-2)51-26-52-40(18-10-4)48-24-47-39(17-9-3)50-25-49(37)61-55(29-77-35(5)71)62(50)84-33-81-59(47)54(28-70-67(75)43-21-13-14-22-44(43)68(70)76)60(48)82-34-86-64(52)56(30-78-36(6)72)63(51)85-32-80-58(46)53(57(45)79-31-83-61)27-69-65(73)41-19-11-12-20-42(41)66(69)74/h11-14,19-26,37-40H,7-10,15-18,27-34H2,1-6H3.

What are the key properties of [18-(acetyloxymethyl)-12,39-bis[(1,3-dioxoisoindol-2-yl)methyl]-25,29,33,37-tetrapropyl-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]methyl acetate?

[18-(acetyloxymethyl)-12,39-bis[(1,3-dioxoisoindol-2-yl)methyl]-25,29,33,37-tetrapropyl-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]methyl acetate has a molecular weight of 1167.27 g/mol, XLogP of 12.36, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [18-(acetyloxymethyl)-12,39-bis[(1,3-dioxoisoindol-2-yl)methyl]-25,29,33,37-tetrapropyl-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]methyl acetate is sourced from PubChem (CID 23241962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).