methyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate

C60H32O2 — CID 123418820

IUPACmethyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)C23C4=C5C=CC6c7c5c2c2c5c7c7c6cc6c8c9c%10c%11c%12c%13c%14c%15c(cc%16c%17c%15c%12c(c5c%11c87)C2C%17C13C%16C=C4)CC%14=CC(C=C9C6)C%13%10
InChIInChI=1S/C60H32O2/c1-62-32(61)8-5-13-58(25-6-3-2-4-7-25)59-30-11-12-31-29-19-24-17-21-15-22-14-20-16-23-18-28-26-9-10-27(30)40-38(26)46-39(28)44-35(23)33(20)42-37(22)43-34(21)36(24)45-41(29)57(60(31,58)59)55-53-50(45)48(43)47(42)49(44)51(53)52(46)54(55)56(40)59/h2-4,6-7,9-12,14-15,18-19,22,26,31,37,55,57H,5,8,13,16-17H2,1H3
InChIKeyGGCJEESOFTXHPN-UHFFFAOYSA-N
MW784.91 g/mol
LogP12.54
Rot. Bonds5

About methyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate

methyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate (PubChem CID 123418820) has the molecular formula C60H32O2 and a molecular weight of 784.91 g/mol. Its IUPAC name is methyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate
PubChem CID123418820
Molecular FormulaC60H32O2
Molecular Weight784.91 g/mol
Exact Mass784.24
IUPAC Namemethyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)C23C4=C5C=CC6c7c5c2c2c5c7c7c6cc6c8c9c%10c%11c%12c%13c%14c%15c(cc%16c%17c%15c%12c(c5c%11c87)C2C%17C13C%16C=C4)CC%14=CC(C=C9C6)C%13%10
InChIInChI=1S/C60H32O2/c1-62-32(61)8-5-13-58(25-6-3-2-4-7-25)59-30-11-12-31-29-19-24-17-21-15-22-14-20-16-23-18-28-26-9-10-27(30)40-38(26)46-39(28)44-35(23)33(20)42-37(22)43-34(21)36(24)45-41(29)57(60(31,58)59)55-53-50(45)48(43)47(42)49(44)51(53)52(46)54(55)56(40)59/h2-4,6-7,9-12,14-15,18-19,22,26,31,37,55,57H,5,8,13,16-17H2,1H3
InChIKeyGGCJEESOFTXHPN-UHFFFAOYSA-N
XLogP12.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.91
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate?
The IUPAC name of methyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate (CID 123418820) is methyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate.
What is the SMILES notation for methyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate?
The canonical SMILES for methyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate is COC(=O)CCCC1(c2ccccc2)C23C4=C5C=CC6c7c5c2c2c5c7c7c6cc6c8c9c%10c%11c%12c%13c%14c%15c(cc%16c%17c%15c%12c(c5c%11c87)C2C%17C13C%16C=C4)CC%14=CC(C=C9C6)C%13%10.
What is the InChIKey of methyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate?
The InChIKey is GGCJEESOFTXHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H32O2/c1-62-32(61)8-5-13-58(25-6-3-2-4-7-25)59-30-11-12-31-29-19-24-17-21-15-22-14-20-16-23-18-28-26-9-10-27(30)40-38(26)46-39(28)44-35(23)33(20)42-37(22)43-34(21)36(24)45-41(29)57(60(31,58)59)55-53-50(45)48(43)47(42)49(44)51(53)52(46)54(55)56(40)59/h2-4,6-7,9-12,14-15,18-19,22,26,31,37,55,57H,5,8,13,16-17H2,1H3.
What are the key properties of methyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate?
methyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate has a molecular weight of 784.91 g/mol, XLogP of 12.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate is sourced from PubChem (CID 123418820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).