methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate

C51H26O2 — CID 123491425

IUPACmethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)C23C=C4Cc5cc6cc7c8c9c(cc%10cc%11c%12c(c%13c%14c%15c(c4c5c4c6c8c(c%154)c4c9c%10c%12c%144)C%1321)C(=C3)C%11)C7
InChIInChI=1S/C51H26O2/c1-53-28(52)8-5-9-50(27-6-3-2-4-7-27)49-17-25-15-23-13-21-11-19-10-20-12-22-14-24-16-26(18-49)36-32(24)40-34(22)38-30(20)29(19)37-33(21)39-31(23)35(25)47-45-43(39)41(37)42(38)44(40)46(45)48(36)51(47,49)50/h2-4,6-7,11-14,17-18H,5,8-10,15-16H2,1H3
InChIKeySIODRJZYSRHUCU-UHFFFAOYSA-N
MW670.77 g/mol
LogP11.38
Rot. Bonds5

About methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate

methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate (PubChem CID 123491425) has the molecular formula C51H26O2 and a molecular weight of 670.77 g/mol. Its IUPAC name is methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate
PubChem CID123491425
Molecular FormulaC51H26O2
Molecular Weight670.77 g/mol
Exact Mass670.19
IUPAC Namemethyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)C23C=C4Cc5cc6cc7c8c9c(cc%10cc%11c%12c(c%13c%14c%15c(c4c5c4c6c8c(c%154)c4c9c%10c%12c%144)C%1321)C(=C3)C%11)C7
InChIInChI=1S/C51H26O2/c1-53-28(52)8-5-9-50(27-6-3-2-4-7-27)49-17-25-15-23-13-21-11-19-10-20-12-22-14-24-16-26(18-49)36-32(24)40-34(22)38-30(20)29(19)37-33(21)39-31(23)35(25)47-45-43(39)41(37)42(38)44(40)46(45)48(36)51(47,49)50/h2-4,6-7,11-14,17-18H,5,8-10,15-16H2,1H3
InChIKeySIODRJZYSRHUCU-UHFFFAOYSA-N
XLogP11.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 511.38
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-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate?
The IUPAC name of methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate (CID 123491425) is methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate.
What is the SMILES notation for methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate?
The canonical SMILES for methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate is COC(=O)CCCC1(c2ccccc2)C23C=C4Cc5cc6cc7c8c9c(cc%10cc%11c%12c(c%13c%14c%15c(c4c5c4c6c8c(c%154)c4c9c%10c%12c%144)C%1321)C(=C3)C%11)C7.
What is the InChIKey of methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate?
The InChIKey is SIODRJZYSRHUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H26O2/c1-53-28(52)8-5-9-50(27-6-3-2-4-7-27)49-17-25-15-23-13-21-11-19-10-20-12-22-14-24-16-26(18-49)36-32(24)40-34(22)38-30(20)29(19)37-33(21)39-31(23)35(25)47-45-43(39)41(37)42(38)44(40)46(45)48(36)51(47,49)50/h2-4,6-7,11-14,17-18H,5,8-10,15-16H2,1H3.
What are the key properties of methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate?
methyl 4-(40-phenyl-40-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate has a molecular weight of 670.77 g/mol, XLogP of 11.38, 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-heptadecacyclo[9.7.7.73,25.413,17.321,23.15,30.05,30.07,28.09,27.015,38.019,32.020,36.022,37.024,39.026,33.029,34.031,35]tetraconta-1(18),3,6,9,11,13(39),15(38),16,19,21(35),22,24,26,28,31,33,36-heptadecaenyl)butanoate is sourced from PubChem (CID 123491425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).