2-thiophen-3-ylethyl 4-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate

C56H36O2S — CID 58113112

IUPAC2-thiophen-3-ylethyl 4-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate
SMILESO=C(CCCC1(c2ccccc2)C2c3cc4c5c6c7c8c9c%10c%11c%12c(cc%13c%11c%11c%14c(c%15c3c5c8c%15c%11%10)C21CC%14C=%13)CC1CC(C=C6C4)C7C=9C%121)OCCc1ccsc1
InChIInChI=1S/C56H36O2S/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/h1-3,5-6,9,12,15-16,18-19,21,23,26,29,33,37,54H,4,7-8,10-11,13-14,17,20H2
InChIKeyYAWRPZZFYULRFA-UHFFFAOYSA-N
MW772.97 g/mol
LogP11.00
Rot. Bonds8

About 2-thiophen-3-ylethyl 4-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate

2-thiophen-3-ylethyl 4-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate (PubChem CID 58113112) has the molecular formula C56H36O2S and a molecular weight of 772.97 g/mol. Its IUPAC name is 2-thiophen-3-ylethyl 4-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate.

Molecular Properties

Compound Name2-thiophen-3-ylethyl 4-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate
PubChem CID58113112
Molecular FormulaC56H36O2S
Molecular Weight772.97 g/mol
Exact Mass772.24
IUPAC Name2-thiophen-3-ylethyl 4-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate
SMILESO=C(CCCC1(c2ccccc2)C2c3cc4c5c6c7c8c9c%10c%11c%12c(cc%13c%11c%11c%14c(c%15c3c5c8c%15c%11%10)C21CC%14C=%13)CC1CC(C=C6C4)C7C=9C%121)OCCc1ccsc1
InChIInChI=1S/C56H36O2S/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/h1-3,5-6,9,12,15-16,18-19,21,23,26,29,33,37,54H,4,7-8,10-11,13-14,17,20H2
InChIKeyYAWRPZZFYULRFA-UHFFFAOYSA-N
XLogP11.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.97
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-thiophen-3-ylethyl 4-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-ylethyl 4-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate?
The IUPAC name of 2-thiophen-3-ylethyl 4-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate (CID 58113112) is 2-thiophen-3-ylethyl 4-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate.
What is the SMILES notation for 2-thiophen-3-ylethyl 4-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate?
The canonical SMILES for 2-thiophen-3-ylethyl 4-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate is O=C(CCCC1(c2ccccc2)C2c3cc4c5c6c7c8c9c%10c%11c%12c(cc%13c%11c%11c%14c(c%15c3c5c8c%15c%11%10)C21CC%14C=%13)CC1CC(C=C6C4)C7C=9C%121)OCCc1ccsc1.
What is the InChIKey of 2-thiophen-3-ylethyl 4-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate?
The InChIKey is YAWRPZZFYULRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36O2S/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/h1-3,5-6,9,12,15-16,18-19,21,23,26,29,33,37,54H,4,7-8,10-11,13-14,17,20H2.
What are the key properties of 2-thiophen-3-ylethyl 4-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate?
2-thiophen-3-ylethyl 4-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate has a molecular weight of 772.97 g/mol, XLogP of 11.00, 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-(29-phenyl-29-heptadecacyclo[21.16.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,38.012,36.014,34.016,32.017,30.019,27.021,25.028,30]tetraconta-3(22),4,6(18),7,9,12,14,16,19(27),20,23(40),25,33,35-tetradecaenyl)butanoate is sourced from PubChem (CID 58113112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).