2-thiophen-3-ylethyl 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-3,6(18),8,10,12,14,16,19,21,23(40),29,31,37-tridecaenyl)butanoate

C56H38O2S — CID 58162423

About 2-thiophen-3-ylethyl 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-3,6(18),8,10,12,14,16,19,21,23(40),29,31,37-tridecaenyl)butanoate

2-thiophen-3-ylethyl 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-3,6(18),8,10,12,14,16,19,21,23(40),29,31,37-tridecaenyl)butanoate (PubChem CID 58162423) has the molecular formula C56H38O2S and a molecular weight of 774.98 g/mol. Its IUPAC name is 2-thiophen-3-ylethyl 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-3,6(18),8,10,12,14,16,19,21,23(40),29,31,37-tridecaenyl)butanoate.

Molecular Properties

• Compound Name: 2-thiophen-3-ylethyl 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-3,6(18),8,10,12,14,16,19,21,23(40),29,31,37-tridecaenyl)butanoate
• PubChem CID: 58162423
• Molecular Formula: C56H38O2S
• Molecular Weight: 774.98 g/mol
• Exact Mass: 774.26
• IUPAC Name: 2-thiophen-3-ylethyl 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-3,6(18),8,10,12,14,16,19,21,23(40),29,31,37-tridecaenyl)butanoate
• SMILES: O=C(CCCC1(c2ccccc2)C2C3=CC4CC5=CC6CC7Cc8cc9c%10c%11c8C7C7=c8c%12c%13c%14c(c%15c(c=%10c%14c8-%11)C(C=9)CC%1521)C3=C%13C4C5=C%12C76)OCCc1ccsc1
• InChI: InChI=1S/C56H38O2S/c57-32(58-11-8-22-9-12-59-21-22)7-4-10-55(30-5-2-1-3-6-30)54-31-19-28-17-25-15-26-14-23-13-24-16-27-18-29-20-56(54,55)53-39(29)44-38(27)43-34(24)33(23)41-37(26)42-35(25)36(28)45-40(31)52(53)51-49(44)47(43)46(41)48(42)50(45)51/h1-3,5-6,9,12,15-16,18-19,21,23,26,28-29,33,36-37,54H,4,7-8,10-11,13-14,17,20H2
• InChIKey: CJQQQJZNVYXECO-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.98
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-ylethyl 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-3,6(18),8,10,12,14,16,19,21,23(40),29,31,37-tridecaenyl)butanoate?

The IUPAC name of 2-thiophen-3-ylethyl 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-3,6(18),8,10,12,14,16,19,21,23(40),29,31,37-tridecaenyl)butanoate (CID 58162423) is 2-thiophen-3-ylethyl 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-3,6(18),8,10,12,14,16,19,21,23(40),29,31,37-tridecaenyl)butanoate.

What is the SMILES notation for 2-thiophen-3-ylethyl 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-3,6(18),8,10,12,14,16,19,21,23(40),29,31,37-tridecaenyl)butanoate?

The canonical SMILES for 2-thiophen-3-ylethyl 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-3,6(18),8,10,12,14,16,19,21,23(40),29,31,37-tridecaenyl)butanoate is O=C(CCCC1(c2ccccc2)C2C3=CC4CC5=CC6CC7Cc8cc9c%10c%11c8C7C7=c8c%12c%13c%14c(c%15c(c=%10c%14c8-%11)C(C=9)CC%1521)C3=C%13C4C5=C%12C76)OCCc1ccsc1.

What is the InChIKey of 2-thiophen-3-ylethyl 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-3,6(18),8,10,12,14,16,19,21,23(40),29,31,37-tridecaenyl)butanoate?

The InChIKey is CJQQQJZNVYXECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38O2S/c57-32(58-11-8-22-9-12-59-21-22)7-4-10-55(30-5-2-1-3-6-30)54-31-19-28-17-25-15-26-14-23-13-24-16-27-18-29-20-56(54,55)53-39(29)44-38(27)43-34(24)33(23)41-37(26)42-35(25)36(28)45-40(31)52(53)51-49(44)47(43)46(41)48(42)50(45)51/h1-3,5-6,9,12,15-16,18-19,21,23,26,28-29,33,36-37,54H,4,7-8,10-11,13-14,17,20H2.

What are the key properties of 2-thiophen-3-ylethyl 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-3,6(18),8,10,12,14,16,19,21,23(40),29,31,37-tridecaenyl)butanoate?

2-thiophen-3-ylethyl 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-3,6(18),8,10,12,14,16,19,21,23(40),29,31,37-tridecaenyl)butanoate has a molecular weight of 774.98 g/mol, XLogP of 9.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-thiophen-3-ylethyl 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-3,6(18),8,10,12,14,16,19,21,23(40),29,31,37-tridecaenyl)butanoate is sourced from PubChem (CID 58162423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).