2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl anthracene-1-carboxylate

C64H80O14 — CID 72960555

About 2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl anthracene-1-carboxylate

2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl anthracene-1-carboxylate (PubChem CID 72960555) has the molecular formula C64H80O14 and a molecular weight of 1073.33 g/mol. Its IUPAC name is 2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl anthracene-1-carboxylate.

Molecular Properties

• Compound Name: 2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl anthracene-1-carboxylate
• PubChem CID: 72960555
• Molecular Formula: C64H80O14
• Molecular Weight: 1073.33 g/mol
• Exact Mass: 1072.55
• IUPAC Name: 2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl anthracene-1-carboxylate
• SMILES: C=C(COC(=O)c1cccc2cc3ccccc3cc12)CC1CC(O)C2OC3CC4(C)OC5C=CCC6OC7C(C)CC8OC9(C)CC(C)CC%10OC(=O)CC%10OC9CC8OC7CC=CCC6OC5CCCC4OC3CC2O1
• InChI: InChI=1S/C64H80O14/c1-35-24-50-53(31-59(66)74-50)73-58-30-52-54(78-63(58,4)32-35)25-37(3)60-49(71-52)18-9-8-17-45-46(75-60)19-11-21-48-47(70-45)20-12-22-57-64(5,77-48)33-56-51(72-57)29-55-61(76-56)44(65)28-41(69-55)23-36(2)34-68-62(67)42-16-10-15-40-26-38-13-6-7-14-39(38)27-43(40)42/h6-11,13-16,21,26-27,35,37,41,44-58,60-61,65H,2,12,17-20,22-25,28-34H2,1,3-5H3
• InChIKey: ZSOYIWNUAZFOJI-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 155.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.33
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl anthracene-1-carboxylate?

The IUPAC name of 2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl anthracene-1-carboxylate (CID 72960555) is 2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl anthracene-1-carboxylate.

What is the SMILES notation for 2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl anthracene-1-carboxylate?

The canonical SMILES for 2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl anthracene-1-carboxylate is C=C(COC(=O)c1cccc2cc3ccccc3cc12)CC1CC(O)C2OC3CC4(C)OC5C=CCC6OC7C(C)CC8OC9(C)CC(C)CC%10OC(=O)CC%10OC9CC8OC7CC=CCC6OC5CCCC4OC3CC2O1.

What is the InChIKey of 2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl anthracene-1-carboxylate?

The InChIKey is ZSOYIWNUAZFOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H80O14/c1-35-24-50-53(31-59(66)74-50)73-58-30-52-54(78-63(58,4)32-35)25-37(3)60-49(71-52)18-9-8-17-45-46(75-60)19-11-21-48-47(70-45)20-12-22-57-64(5,77-48)33-56-51(72-57)29-55-61(76-56)44(65)28-41(69-55)23-36(2)34-68-62(67)42-16-10-15-40-26-38-13-6-7-14-39(38)27-43(40)42/h6-11,13-16,21,26-27,35,37,41,44-58,60-61,65H,2,12,17-20,22-25,28-34H2,1,3-5H3.

What are the key properties of 2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl anthracene-1-carboxylate?

2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl anthracene-1-carboxylate has a molecular weight of 1073.33 g/mol, XLogP of 9.92, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl anthracene-1-carboxylate is sourced from PubChem (CID 72960555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).