1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one

C61H34O2 — CID 123450566

IUPAC1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one
SMILESO=C(CO)CCCC1(c2ccccc2)C23c4c5c6c7c8c4c4c2c2c9c%10c%11c%12c%13c%14cc(c8c%13c%104)C7C=CC6=C4C=CC6C7=C(C2C2=C(C=C7)CC7=CC(C=C%12C%14)C%11C9=C72)C13C6C45
InChIInChI=1S/C61H34O2/c62-20-27(63)7-4-14-59(26-5-2-1-3-6-26)60-55-32-13-12-29-28-10-11-30-33-19-25-18-23-17-24-16-22-15-21-8-9-31(32)56(60)50-34(21)35(22)44-38(24)43-36(23)37(25)45-41(33)46-39(30)40(28)51(42(29)55)57-52(46)54-49(45)47(43)48(44)53(50)58(54)61(57,59)60/h1-3,5-6,8-13,16-17,19,24,30,32,38,42,50,55,62H,4,7,14-15,18,20H2
InChIKeyRFGGBZLWZAXFRD-UHFFFAOYSA-N
MW798.94 g/mol
LogP11.74
Rot. Bonds6

About 1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one

1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one (PubChem CID 123450566) has the molecular formula C61H34O2 and a molecular weight of 798.94 g/mol. Its IUPAC name is 1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one.

Molecular Properties

Compound Name1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one
PubChem CID123450566
Molecular FormulaC61H34O2
Molecular Weight798.94 g/mol
Exact Mass798.26
IUPAC Name1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one
SMILESO=C(CO)CCCC1(c2ccccc2)C23c4c5c6c7c8c4c4c2c2c9c%10c%11c%12c%13c%14cc(c8c%13c%104)C7C=CC6=C4C=CC6C7=C(C2C2=C(C=C7)CC7=CC(C=C%12C%14)C%11C9=C72)C13C6C45
InChIInChI=1S/C61H34O2/c62-20-27(63)7-4-14-59(26-5-2-1-3-6-26)60-55-32-13-12-29-28-10-11-30-33-19-25-18-23-17-24-16-22-15-21-8-9-31(32)56(60)50-34(21)35(22)44-38(24)43-36(23)37(25)45-41(33)46-39(30)40(28)51(42(29)55)57-52(46)54-49(45)47(43)48(44)53(50)58(54)61(57,59)60/h1-3,5-6,8-13,16-17,19,24,30,32,38,42,50,55,62H,4,7,14-15,18,20H2
InChIKeyRFGGBZLWZAXFRD-UHFFFAOYSA-N
XLogP11.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.94
LogP ≤ 511.74
H-Bond Donors ≤ 51
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 1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one?
The IUPAC name of 1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one (CID 123450566) is 1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one.
What is the SMILES notation for 1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one?
The canonical SMILES for 1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one is O=C(CO)CCCC1(c2ccccc2)C23c4c5c6c7c8c4c4c2c2c9c%10c%11c%12c%13c%14cc(c8c%13c%104)C7C=CC6=C4C=CC6C7=C(C2C2=C(C=C7)CC7=CC(C=C%12C%14)C%11C9=C72)C13C6C45.
What is the InChIKey of 1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one?
The InChIKey is RFGGBZLWZAXFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H34O2/c62-20-27(63)7-4-14-59(26-5-2-1-3-6-26)60-55-32-13-12-29-28-10-11-30-33-19-25-18-23-17-24-16-22-15-21-8-9-31(32)56(60)50-34(21)35(22)44-38(24)43-36(23)37(25)45-41(33)46-39(30)40(28)51(42(29)55)57-52(46)54-49(45)47(43)48(44)53(50)58(54)61(57,59)60/h1-3,5-6,8-13,16-17,19,24,30,32,38,42,50,55,62H,4,7,14-15,18,20H2.
What are the key properties of 1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one?
1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one has a molecular weight of 798.94 g/mol, XLogP of 11.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-(48-phenyl-48-henicosacyclo[26.22.0.04,8.05,50.06,46.07,12.011,15.013,45.014,38.017,37.019,36.021,34.023,32.025,31.029,49.030,42.033,41.035,40.039,44.043,47.047,49]pentaconta-2,4(8),6(46),7(12),9,13(45),14,16,19,22,25(31),26,28,32,35,37,39(44),40,42-nonadecaenyl)pentan-2-one is sourced from PubChem (CID 123450566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).