methyl 4-(42-phenyl-42-henicosacyclo[12.7.7.75,10.53,26.318,20.26,9.213,28.116,27.129,32.022,36.023,37.024,34.025,38.030,40.031,39.033,44.035,46.041,43.041,47.043,49.045,48]nonatetraconta-1(21),3,5,7,9,11,13,15,18(39),19,22(36),23,25,27(31),28,30(40),32(49),33,35(46),37,44,47-docosaenyl)butanoate

C60H26O2 — CID 87945237

About methyl 4-(42-phenyl-42-henicosacyclo[12.7.7.75,10.53,26.318,20.26,9.213,28.116,27.129,32.022,36.023,37.024,34.025,38.030,40.031,39.033,44.035,46.041,43.041,47.043,49.045,48]nonatetraconta-1(21),3,5,7,9,11,13,15,18(39),19,22(36),23,25,27(31),28,30(40),32(49),33,35(46),37,44,47-docosaenyl)butanoate

methyl 4-(42-phenyl-42-henicosacyclo[12.7.7.75,10.53,26.318,20.26,9.213,28.116,27.129,32.022,36.023,37.024,34.025,38.030,40.031,39.033,44.035,46.041,43.041,47.043,49.045,48]nonatetraconta-1(21),3,5,7,9,11,13,15,18(39),19,22(36),23,25,27(31),28,30(40),32(49),33,35(46),37,44,47-docosaenyl)butanoate (PubChem CID 87945237) has the molecular formula C60H26O2 and a molecular weight of 778.87 g/mol. Its IUPAC name is methyl 4-(42-phenyl-42-henicosacyclo[12.7.7.75,10.53,26.318,20.26,9.213,28.116,27.129,32.022,36.023,37.024,34.025,38.030,40.031,39.033,44.035,46.041,43.041,47.043,49.045,48]nonatetraconta-1(21),3,5,7,9,11,13,15,18(39),19,22(36),23,25,27(31),28,30(40),32(49),33,35(46),37,44,47-docosaenyl)butanoate.

Molecular Properties

• Compound Name: methyl 4-(42-phenyl-42-henicosacyclo[12.7.7.75,10.53,26.318,20.26,9.213,28.116,27.129,32.022,36.023,37.024,34.025,38.030,40.031,39.033,44.035,46.041,43.041,47.043,49.045,48]nonatetraconta-1(21),3,5,7,9,11,13,15,18(39),19,22(36),23,25,27(31),28,30(40),32(49),33,35(46),37,44,47-docosaenyl)butanoate
• PubChem CID: 87945237
• Molecular Formula: C60H26O2
• Molecular Weight: 778.87 g/mol
• Exact Mass: 778.19
• IUPAC Name: methyl 4-(42-phenyl-42-henicosacyclo[12.7.7.75,10.53,26.318,20.26,9.213,28.116,27.129,32.022,36.023,37.024,34.025,38.030,40.031,39.033,44.035,46.041,43.041,47.043,49.045,48]nonatetraconta-1(21),3,5,7,9,11,13,15,18(39),19,22(36),23,25,27(31),28,30(40),32(49),33,35(46),37,44,47-docosaenyl)butanoate
• SMILES: COC(=O)CCCC1(c2ccccc2)C23c4c5ccc6c7cc8c9c%10c(cc%11cc%12c%13c%14c(cc%15c%16ccc=5c2c%16c2c5c%16c%17c(c(c46)c7c9c%17c4c%10c%11c%13c4c%16c%14c%152)C513)C%12)C8
• InChI: InChI=1S/C60H26O2/c1-62-32(61)8-5-13-58(25-6-3-2-4-7-25)59-54-28-11-9-26-30-18-23-16-20-14-22-15-21-17-24-19-31-27-10-12-29(28)55(59)41(27)51-39(31)45-36(24)34(21)43-37(22)42-33(20)35(23)44-38(30)50(40(26)54)56-52-48(44)46(42)47(43)49(45)53(52)57(51)60(56,58)59/h2-4,6-7,9-12,14-15,18-19H,5,8,13,16-17H2,1H3
• InChIKey: CPRLYHKJSDIPIK-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.87
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(42-phenyl-42-henicosacyclo[12.7.7.75,10.53,26.318,20.26,9.213,28.116,27.129,32.022,36.023,37.024,34.025,38.030,40.031,39.033,44.035,46.041,43.041,47.043,49.045,48]nonatetraconta-1(21),3,5,7,9,11,13,15,18(39),19,22(36),23,25,27(31),28,30(40),32(49),33,35(46),37,44,47-docosaenyl)butanoate?

The IUPAC name of methyl 4-(42-phenyl-42-henicosacyclo[12.7.7.75,10.53,26.318,20.26,9.213,28.116,27.129,32.022,36.023,37.024,34.025,38.030,40.031,39.033,44.035,46.041,43.041,47.043,49.045,48]nonatetraconta-1(21),3,5,7,9,11,13,15,18(39),19,22(36),23,25,27(31),28,30(40),32(49),33,35(46),37,44,47-docosaenyl)butanoate (CID 87945237) is methyl 4-(42-phenyl-42-henicosacyclo[12.7.7.75,10.53,26.318,20.26,9.213,28.116,27.129,32.022,36.023,37.024,34.025,38.030,40.031,39.033,44.035,46.041,43.041,47.043,49.045,48]nonatetraconta-1(21),3,5,7,9,11,13,15,18(39),19,22(36),23,25,27(31),28,30(40),32(49),33,35(46),37,44,47-docosaenyl)butanoate.

What is the SMILES notation for methyl 4-(42-phenyl-42-henicosacyclo[12.7.7.75,10.53,26.318,20.26,9.213,28.116,27.129,32.022,36.023,37.024,34.025,38.030,40.031,39.033,44.035,46.041,43.041,47.043,49.045,48]nonatetraconta-1(21),3,5,7,9,11,13,15,18(39),19,22(36),23,25,27(31),28,30(40),32(49),33,35(46),37,44,47-docosaenyl)butanoate?

The canonical SMILES for methyl 4-(42-phenyl-42-henicosacyclo[12.7.7.75,10.53,26.318,20.26,9.213,28.116,27.129,32.022,36.023,37.024,34.025,38.030,40.031,39.033,44.035,46.041,43.041,47.043,49.045,48]nonatetraconta-1(21),3,5,7,9,11,13,15,18(39),19,22(36),23,25,27(31),28,30(40),32(49),33,35(46),37,44,47-docosaenyl)butanoate is COC(=O)CCCC1(c2ccccc2)C23c4c5ccc6c7cc8c9c%10c(cc%11cc%12c%13c%14c(cc%15c%16ccc=5c2c%16c2c5c%16c%17c(c(c46)c7c9c%17c4c%10c%11c%13c4c%16c%14c%152)C513)C%12)C8.

What is the InChIKey of methyl 4-(42-phenyl-42-henicosacyclo[12.7.7.75,10.53,26.318,20.26,9.213,28.116,27.129,32.022,36.023,37.024,34.025,38.030,40.031,39.033,44.035,46.041,43.041,47.043,49.045,48]nonatetraconta-1(21),3,5,7,9,11,13,15,18(39),19,22(36),23,25,27(31),28,30(40),32(49),33,35(46),37,44,47-docosaenyl)butanoate?

The InChIKey is CPRLYHKJSDIPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H26O2/c1-62-32(61)8-5-13-58(25-6-3-2-4-7-25)59-54-28-11-9-26-30-18-23-16-20-14-22-15-21-17-24-19-31-27-10-12-29(28)55(59)41(27)51-39(31)45-36(24)34(21)43-37(22)42-33(20)35(23)44-38(30)50(40(26)54)56-52-48(44)46(42)47(43)49(45)53(52)57(51)60(56,58)59/h2-4,6-7,9-12,14-15,18-19H,5,8,13,16-17H2,1H3.

What are the key properties of methyl 4-(42-phenyl-42-henicosacyclo[12.7.7.75,10.53,26.318,20.26,9.213,28.116,27.129,32.022,36.023,37.024,34.025,38.030,40.031,39.033,44.035,46.041,43.041,47.043,49.045,48]nonatetraconta-1(21),3,5,7,9,11,13,15,18(39),19,22(36),23,25,27(31),28,30(40),32(49),33,35(46),37,44,47-docosaenyl)butanoate?

methyl 4-(42-phenyl-42-henicosacyclo[12.7.7.75,10.53,26.318,20.26,9.213,28.116,27.129,32.022,36.023,37.024,34.025,38.030,40.031,39.033,44.035,46.041,43.041,47.043,49.045,48]nonatetraconta-1(21),3,5,7,9,11,13,15,18(39),19,22(36),23,25,27(31),28,30(40),32(49),33,35(46),37,44,47-docosaenyl)butanoate has a molecular weight of 778.87 g/mol, XLogP of 13.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(42-phenyl-42-henicosacyclo[12.7.7.75,10.53,26.318,20.26,9.213,28.116,27.129,32.022,36.023,37.024,34.025,38.030,40.031,39.033,44.035,46.041,43.041,47.043,49.045,48]nonatetraconta-1(21),3,5,7,9,11,13,15,18(39),19,22(36),23,25,27(31),28,30(40),32(49),33,35(46),37,44,47-docosaenyl)butanoate is sourced from PubChem (CID 87945237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).