methyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate

C58H40O2 — CID 91201813

IUPACmethyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)C23C4=C5CCC6=C4c4c7c8c9c%10c(c%11c%12c%13c%14c%15c%16c(c%17c(c42)c8c%10c%12c%14%17)C13C1=C5CCC(=C1%16)CC%15CC=%13CC%11)CCC=9CC7C6
InChIInChI=1S/C58H40O2/c1-60-33(59)8-5-17-56(28-6-3-2-4-7-28)57-52-31-15-11-24-20-26-18-22-9-13-29-30-14-10-23-19-27-21-25-12-16-32(31)53-39(25)49-37(27)43-35(23)41(30)45-44-40(29)34(22)42-36(26)48(38(24)52)54(57)50(46(42)44)51(47(43)45)55(49)58(53,56)57/h2-4,6-7,26-27H,5,8-21H2,1H3
InChIKeyWVGVPVQCUDDGOZ-UHFFFAOYSA-N
MW768.96 g/mol
LogP11.25
Rot. Bonds5

About methyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate

methyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate (PubChem CID 91201813) has the molecular formula C58H40O2 and a molecular weight of 768.96 g/mol. Its IUPAC name is methyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate
PubChem CID91201813
Molecular FormulaC58H40O2
Molecular Weight768.96 g/mol
Exact Mass768.30
IUPAC Namemethyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)C23C4=C5CCC6=C4c4c7c8c9c%10c(c%11c%12c%13c%14c%15c%16c(c%17c(c42)c8c%10c%12c%14%17)C13C1=C5CCC(=C1%16)CC%15CC=%13CC%11)CCC=9CC7C6
InChIInChI=1S/C58H40O2/c1-60-33(59)8-5-17-56(28-6-3-2-4-7-28)57-52-31-15-11-24-20-26-18-22-9-13-29-30-14-10-23-19-27-21-25-12-16-32(31)53-39(25)49-37(27)43-35(23)41(30)45-44-40(29)34(22)42-36(26)48(38(24)52)54(57)50(46(42)44)51(47(43)45)55(49)58(53,56)57/h2-4,6-7,26-27H,5,8-21H2,1H3
InChIKeyWVGVPVQCUDDGOZ-UHFFFAOYSA-N
XLogP11.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate?
The IUPAC name of methyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate (CID 91201813) is methyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate.
What is the SMILES notation for methyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate?
The canonical SMILES for methyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate is COC(=O)CCCC1(c2ccccc2)C23C4=C5CCC6=C4c4c7c8c9c%10c(c%11c%12c%13c%14c%15c%16c(c%17c(c42)c8c%10c%12c%14%17)C13C1=C5CCC(=C1%16)CC%15CC=%13CC%11)CCC=9CC7C6.
What is the InChIKey of methyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate?
The InChIKey is WVGVPVQCUDDGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40O2/c1-60-33(59)8-5-17-56(28-6-3-2-4-7-28)57-52-31-15-11-24-20-26-18-22-9-13-29-30-14-10-23-19-27-21-25-12-16-32(31)53-39(25)49-37(27)43-35(23)41(30)45-44-40(29)34(22)42-36(26)48(38(24)52)54(57)50(46(42)44)51(47(43)45)55(49)58(53,56)57/h2-4,6-7,26-27H,5,8-21H2,1H3.
What are the key properties of methyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate?
methyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate has a molecular weight of 768.96 g/mol, XLogP of 11.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(40-phenyl-40-nonadecacyclo[10.10.10.1018,28.521,24.03,25.06,26.07,29.010,30.014,37.017,38.023,46.027,43.031,33.032,36.034,44.035,39.039,41.041,45.042,47]heptatetraconta-3(25),6,10(30),14(37),17(38),18(42),21(47),23,26,28,31,33,35,43,45-pentadecaenyl)butanoate is sourced from PubChem (CID 91201813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).