methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3(38),4,6(18),7,9,11,14,16,19,22,29,31,33,36-hexadecaenyl)butanoate

C51H28O2 — CID 58280894

About methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3(38),4,6(18),7,9,11,14,16,19,22,29,31,33,36-hexadecaenyl)butanoate

methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3(38),4,6(18),7,9,11,14,16,19,22,29,31,33,36-hexadecaenyl)butanoate (PubChem CID 58280894) has the molecular formula C51H28O2 and a molecular weight of 672.78 g/mol. Its IUPAC name is methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3(38),4,6(18),7,9,11,14,16,19,22,29,31,33,36-hexadecaenyl)butanoate.

Molecular Properties

• Compound Name: methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3(38),4,6(18),7,9,11,14,16,19,22,29,31,33,36-hexadecaenyl)butanoate
• PubChem CID: 58280894
• Molecular Formula: C51H28O2
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.21
• IUPAC Name: methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3(38),4,6(18),7,9,11,14,16,19,22,29,31,33,36-hexadecaenyl)butanoate
• SMILES: COC(=O)CCCC1(c2ccccc2)C2c3cc4c5c6c(cc7c8c6c6c9c%10c(c3c59)C3C5=c9c%11c(cc%12cc(c%13c%12c%11c(c9%10)c6c%138)C7)=CC5CC321)C4
• InChI: InChI=1S/C51H28O2/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/h2-4,6-7,10,12-13,15-16,24,48-49H,5,8-9,11,14,17H2,1H3
• InChIKey: QHKQTNZIMGCRJL-UHFFFAOYSA-N
• XLogP: 9.94
• 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	672.78
LogP ≤ 5	9.94
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-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3(38),4,6(18),7,9,11,14,16,19,22,29,31,33,36-hexadecaenyl)butanoate?

The IUPAC name of methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3(38),4,6(18),7,9,11,14,16,19,22,29,31,33,36-hexadecaenyl)butanoate (CID 58280894) is methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3(38),4,6(18),7,9,11,14,16,19,22,29,31,33,36-hexadecaenyl)butanoate.

What is the SMILES notation for methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3(38),4,6(18),7,9,11,14,16,19,22,29,31,33,36-hexadecaenyl)butanoate?

The canonical SMILES for methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3(38),4,6(18),7,9,11,14,16,19,22,29,31,33,36-hexadecaenyl)butanoate is COC(=O)CCCC1(c2ccccc2)C2c3cc4c5c6c(cc7c8c6c6c9c%10c(c3c59)C3C5=c9c%11c(cc%12cc(c%13c%12c%11c(c9%10)c6c%138)C7)=CC5CC321)C4.

What is the InChIKey of methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3(38),4,6(18),7,9,11,14,16,19,22,29,31,33,36-hexadecaenyl)butanoate?

The InChIKey is QHKQTNZIMGCRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28O2/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/h2-4,6-7,10,12-13,15-16,24,48-49H,5,8-9,11,14,17H2,1H3.

What are the key properties of methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3(38),4,6(18),7,9,11,14,16,19,22,29,31,33,36-hexadecaenyl)butanoate?

methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3(38),4,6(18),7,9,11,14,16,19,22,29,31,33,36-hexadecaenyl)butanoate has a molecular weight of 672.78 g/mol, XLogP of 9.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3(38),4,6(18),7,9,11,14,16,19,22,29,31,33,36-hexadecaenyl)butanoate is sourced from PubChem (CID 58280894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).