methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.112,13.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-3(32),5(30),6,9,11(25),16,19,21,23,26(33),27,29(34),31(35),36,38-pentadecaenyl)butanoate

C51H30O2 — CID 59561619

About methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.112,13.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-3(32),5(30),6,9,11(25),16,19,21,23,26(33),27,29(34),31(35),36,38-pentadecaenyl)butanoate

methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.112,13.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-3(32),5(30),6,9,11(25),16,19,21,23,26(33),27,29(34),31(35),36,38-pentadecaenyl)butanoate (PubChem CID 59561619) has the molecular formula C51H30O2 and a molecular weight of 674.80 g/mol. Its IUPAC name is methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.112,13.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-3(32),5(30),6,9,11(25),16,19,21,23,26(33),27,29(34),31(35),36,38-pentadecaenyl)butanoate.

Molecular Properties

• Compound Name: methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.112,13.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-3(32),5(30),6,9,11(25),16,19,21,23,26(33),27,29(34),31(35),36,38-pentadecaenyl)butanoate
• PubChem CID: 59561619
• Molecular Formula: C51H30O2
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.22
• IUPAC Name: methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.112,13.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-3(32),5(30),6,9,11(25),16,19,21,23,26(33),27,29(34),31(35),36,38-pentadecaenyl)butanoate
• SMILES: COC(=O)CCCC1(c2ccccc2)C2c3cc4c5c6c(cc7c8c9c%10c%11c%12c%13c%14c%15c(c%16c3c5c3c%16c%14c%12c9c3c68)C21CC%15C=C%13CC%11CC=%10C7)C4
• InChI: InChI=1S/C51H30O2/c1-53-27(52)8-5-9-50(25-6-3-2-4-7-25)49-26-16-23-14-20-12-21-11-18-10-19-13-22-15-24-17-51(49,50)48-34(24)39-33(22)38-29(19)28(18)36-32(21)37-30(20)31(23)40-35(26)47(48)46-44(39)42(38)41(36)43(37)45(40)46/h2-4,6-7,12,15-16,19,24,49H,5,8-11,13-14,17H2,1H3
• InChIKey: OPHBYUZGVXSHLC-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.112,13.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-3(32),5(30),6,9,11(25),16,19,21,23,26(33),27,29(34),31(35),36,38-pentadecaenyl)butanoate?

The IUPAC name of methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.112,13.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-3(32),5(30),6,9,11(25),16,19,21,23,26(33),27,29(34),31(35),36,38-pentadecaenyl)butanoate (CID 59561619) is methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.112,13.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-3(32),5(30),6,9,11(25),16,19,21,23,26(33),27,29(34),31(35),36,38-pentadecaenyl)butanoate.

What is the SMILES notation for methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.112,13.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-3(32),5(30),6,9,11(25),16,19,21,23,26(33),27,29(34),31(35),36,38-pentadecaenyl)butanoate?

The canonical SMILES for methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.112,13.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-3(32),5(30),6,9,11(25),16,19,21,23,26(33),27,29(34),31(35),36,38-pentadecaenyl)butanoate is COC(=O)CCCC1(c2ccccc2)C2c3cc4c5c6c(cc7c8c9c%10c%11c%12c%13c%14c%15c(c%16c3c5c3c%16c%14c%12c9c3c68)C21CC%15C=C%13CC%11CC=%10C7)C4.

What is the InChIKey of methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.112,13.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-3(32),5(30),6,9,11(25),16,19,21,23,26(33),27,29(34),31(35),36,38-pentadecaenyl)butanoate?

The InChIKey is OPHBYUZGVXSHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30O2/c1-53-27(52)8-5-9-50(25-6-3-2-4-7-25)49-26-16-23-14-20-12-21-11-18-10-19-13-22-15-24-17-51(49,50)48-34(24)39-33(22)38-29(19)28(18)36-32(21)37-30(20)31(23)40-35(26)47(48)46-44(39)42(38)41(36)43(37)45(40)46/h2-4,6-7,12,15-16,19,24,49H,5,8-11,13-14,17H2,1H3.

What are the key properties of methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.112,13.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-3(32),5(30),6,9,11(25),16,19,21,23,26(33),27,29(34),31(35),36,38-pentadecaenyl)butanoate?

methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.112,13.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-3(32),5(30),6,9,11(25),16,19,21,23,26(33),27,29(34),31(35),36,38-pentadecaenyl)butanoate has a molecular weight of 674.80 g/mol, XLogP of 10.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.112,13.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-3(32),5(30),6,9,11(25),16,19,21,23,26(33),27,29(34),31(35),36,38-pentadecaenyl)butanoate is sourced from PubChem (CID 59561619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).