methyl 4-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate

C51H30O2 — CID 123949428

About methyl 4-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate

methyl 4-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate (PubChem CID 123949428) has the molecular formula C51H30O2 and a molecular weight of 674.80 g/mol. Its IUPAC name is methyl 4-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate.

Molecular Properties

• Compound Name: methyl 4-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate
• PubChem CID: 123949428
• Molecular Formula: C51H30O2
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.22
• IUPAC Name: methyl 4-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate
• SMILES: COC(=O)CCCC1(c2ccccc2)C23C=C4CC5=CC6C=C7CC8=CC9C=C%10CC(=C2)c2c%10c%10c%11c%12c(c8c7c7c%12c8c(c5c4c4c8c%11c2C431)C76)C%109
• InChI: InChI=1S/C51H30O2/c1-53-28(52)8-5-9-50(27-6-3-2-4-7-27)49-17-25-15-23-13-21-11-19-10-20-12-22-14-24-16-26(18-49)36-32(24)40-34(22)38-30(20)29(19)37-33(21)39-31(23)35(25)47-45-43(39)41(37)42(38)44(40)46(45)48(36)51(47,49)50/h2-4,6-7,11-14,17-18,21-22,33-34H,5,8-10,15-16H2,1H3
• InChIKey: XRMDFBYSUYXRKM-UHFFFAOYSA-N
• XLogP: 10.74
• 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	10.74
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-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate?

The IUPAC name of methyl 4-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate (CID 123949428) is methyl 4-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate.

What is the SMILES notation for methyl 4-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate?

The canonical SMILES for methyl 4-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate is COC(=O)CCCC1(c2ccccc2)C23C=C4CC5=CC6C=C7CC8=CC9C=C%10CC(=C2)c2c%10c%10c%11c%12c(c8c7c7c%12c8c(c5c4c4c8c%11c2C431)C76)C%109.

What is the InChIKey of methyl 4-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate?

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

What are the key properties of methyl 4-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate?

methyl 4-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate has a molecular weight of 674.80 g/mol, XLogP of 10.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate is sourced from PubChem (CID 123949428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).