2-[(12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enyl anthracene-9-carboxylate

C65H80O15 — CID 72819260

About 2-[(12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enyl anthracene-9-carboxylate

2-[(12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enyl anthracene-9-carboxylate (PubChem CID 72819260) has the molecular formula C65H80O15 and a molecular weight of 1101.34 g/mol. Its IUPAC name is 2-[(12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enyl anthracene-9-carboxylate.

Molecular Properties

• Compound Name: 2-[(12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enyl anthracene-9-carboxylate
• PubChem CID: 72819260
• Molecular Formula: C65H80O15
• Molecular Weight: 1101.34 g/mol
• Exact Mass: 1100.55
• IUPAC Name: 2-[(12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enyl anthracene-9-carboxylate
• SMILES: C=C(COC(=O)c1c2ccccc2cc2ccccc12)CC1CC(O)C2(C)OC3CC4OC5CC6(C)OC7(C)CCC8OC9CC%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9CC(C)C8OC7CC6OC5(C)CC=CC4OC3CC2O1
• InChI: InChI=1S/C65H80O15/c1-34(33-69-60(68)57-40-16-11-9-14-37(40)25-38-15-10-12-17-41(38)57)22-39-26-50(66)65(8)54(70-39)28-46-47(77-65)27-45-42(71-46)18-13-20-61(4)55(74-45)32-64(7)53(78-61)30-52-62(5,80-64)21-19-43-58(76-52)35(2)23-44-49(72-43)31-63(6)51(73-44)29-48-59(79-63)36(3)24-56(67)75-48/h9-18,24-25,35,39,42-55,58-59,66H,1,19-23,26-33H2,2-8H3
• InChIKey: KZWUYJRLVDDPPC-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 165.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.34
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-[(12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enyl anthracene-9-carboxylate?

The IUPAC name of 2-[(12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enyl anthracene-9-carboxylate (CID 72819260) is 2-[(12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enyl anthracene-9-carboxylate.

What is the SMILES notation for 2-[(12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enyl anthracene-9-carboxylate?

The canonical SMILES for 2-[(12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enyl anthracene-9-carboxylate is C=C(COC(=O)c1c2ccccc2cc2ccccc12)CC1CC(O)C2(C)OC3CC4OC5CC6(C)OC7(C)CCC8OC9CC%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9CC(C)C8OC7CC6OC5(C)CC=CC4OC3CC2O1.

What is the InChIKey of 2-[(12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enyl anthracene-9-carboxylate?

The InChIKey is KZWUYJRLVDDPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H80O15/c1-34(33-69-60(68)57-40-16-11-9-14-37(40)25-38-15-10-12-17-41(38)57)22-39-26-50(66)65(8)54(70-39)28-46-47(77-65)27-45-42(71-46)18-13-20-61(4)55(74-45)32-64(7)53(78-61)30-52-62(5,80-64)21-19-43-58(76-52)35(2)23-44-49(72-43)31-63(6)51(73-44)29-48-59(79-63)36(3)24-56(67)75-48/h9-18,24-25,35,39,42-55,58-59,66H,1,19-23,26-33H2,2-8H3.

What are the key properties of 2-[(12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enyl anthracene-9-carboxylate?

2-[(12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enyl anthracene-9-carboxylate has a molecular weight of 1101.34 g/mol, XLogP of 9.44, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enyl anthracene-9-carboxylate is sourced from PubChem (CID 72819260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).