20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C47H54N2O5 — CID 162792446

About 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 162792446) has the molecular formula C47H54N2O5 and a molecular weight of 726.96 g/mol. Its IUPAC name is 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

• Compound Name: 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• PubChem CID: 162792446
• Molecular Formula: C47H54N2O5
• Molecular Weight: 726.96 g/mol
• Exact Mass: 726.40
• IUPAC Name: 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• SMILES: CCCC(CO)C1CC(Cc2ccnc(N)c2)CC2C#CC(c3ccccc3)c3c(cc(OC)c(O)c3CCc3ccccc3)CCC(=O)CC(=O)C2C1
• InChI: InChI=1S/C47H54N2O5/c1-3-10-37(30-50)38-25-33(23-32-21-22-49-45(48)26-32)24-35-17-20-40(34-13-8-5-9-14-34)46-36(16-18-39(51)29-43(52)42(35)27-38)28-44(54-2)47(53)41(46)19-15-31-11-6-4-7-12-31/h4-9,11-14,21-22,26,28,33,35,37-38,40,42,50,53H,3,10,15-16,18-19,23-25,27,29-30H2,1-2H3,(H2,48,49)
• InChIKey: ZYRPHYHZVVNKBB-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 122.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The IUPAC name of 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 162792446) is 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

What is the SMILES notation for 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The canonical SMILES for 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCCC(CO)C1CC(Cc2ccnc(N)c2)CC2C#CC(c3ccccc3)c3c(cc(OC)c(O)c3CCc3ccccc3)CCC(=O)CC(=O)C2C1.

What is the InChIKey of 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The InChIKey is ZYRPHYHZVVNKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54N2O5/c1-3-10-37(30-50)38-25-33(23-32-21-22-49-45(48)26-32)24-35-17-20-40(34-13-8-5-9-14-34)46-36(16-18-39(51)29-43(52)42(35)27-38)28-44(54-2)47(53)41(46)19-15-31-11-6-4-7-12-31/h4-9,11-14,21-22,26,28,33,35,37-38,40,42,50,53H,3,10,15-16,18-19,23-25,27,29-30H2,1-2H3,(H2,48,49).

What are the key properties of 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 726.96 g/mol, XLogP of 8.07, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-(1-hydroxypentan-2-yl)-8-methoxy-4-phenyl-6-(2-phenylethyl)tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 162792446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).