methyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate

C52H30O2S — CID 90192278

IUPACmethyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate
SMILESCCc1ccc(C2(CCCCC(=O)OC)C34C=c5cc6cc7cc8c9c7c7c6c6c5C32c2c3c(cc5c%10c%11c(cc(c%12c%11c%11c(c2c6c7c%11c9%12)c3%10)C8)C5)C4)s1
InChIInChI=1S/C52H30O2S/c1-3-27-7-8-28(55-27)51(9-5-4-6-29(53)54-2)50-17-25-15-23-13-21-12-22-11-19-10-20-14-24-16-26(18-50)48-46-35(24)39-31(20)30(19)37-34(22)38-32(21)33(23)40-36(25)49(52(48,50)51)47-44(40)42(38)41(37)43(39)45(46)47/h7-8,10,12,14-16,18H,3-6,9,11,13,17H2,1-2H3
InChIKeyULYIHWXAFRIKNP-UHFFFAOYSA-N
MW718.88 g/mol
LogP11.62
Rot. Bonds7

About methyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate

methyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate (PubChem CID 90192278) has the molecular formula C52H30O2S and a molecular weight of 718.88 g/mol. Its IUPAC name is methyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate
PubChem CID90192278
Molecular FormulaC52H30O2S
Molecular Weight718.88 g/mol
Exact Mass718.20
IUPAC Namemethyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate
SMILESCCc1ccc(C2(CCCCC(=O)OC)C34C=c5cc6cc7cc8c9c7c7c6c6c5C32c2c3c(cc5c%10c%11c(cc(c%12c%11c%11c(c2c6c7c%11c9%12)c3%10)C8)C5)C4)s1
InChIInChI=1S/C52H30O2S/c1-3-27-7-8-28(55-27)51(9-5-4-6-29(53)54-2)50-17-25-15-23-13-21-12-22-11-19-10-20-14-24-16-26(18-50)48-46-35(24)39-31(20)30(19)37-34(22)38-32(21)33(23)40-36(25)49(52(48,50)51)47-44(40)42(38)41(37)43(39)45(46)47/h7-8,10,12,14-16,18H,3-6,9,11,13,17H2,1-2H3
InChIKeyULYIHWXAFRIKNP-UHFFFAOYSA-N
XLogP11.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate?
The IUPAC name of methyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate (CID 90192278) is methyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate.
What is the SMILES notation for methyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate?
The canonical SMILES for methyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate is CCc1ccc(C2(CCCCC(=O)OC)C34C=c5cc6cc7cc8c9c7c7c6c6c5C32c2c3c(cc5c%10c%11c(cc(c%12c%11c%11c(c2c6c7c%11c9%12)c3%10)C8)C5)C4)s1.
What is the InChIKey of methyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate?
The InChIKey is ULYIHWXAFRIKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30O2S/c1-3-27-7-8-28(55-27)51(9-5-4-6-29(53)54-2)50-17-25-15-23-13-21-12-22-11-19-10-20-14-24-16-26(18-50)48-46-35(24)39-31(20)30(19)37-34(22)38-32(21)33(23)40-36(25)49(52(48,50)51)47-44(40)42(38)41(37)43(39)45(46)47/h7-8,10,12,14-16,18H,3-6,9,11,13,17H2,1-2H3.
What are the key properties of methyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate?
methyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate has a molecular weight of 718.88 g/mol, XLogP of 11.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate is sourced from PubChem (CID 90192278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).