[(1S,4R,6S,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-propylphosphinic acid

C44H57N2O8P — CID 58214977

About [(1S,4R,6S,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-propylphosphinic acid

[(1S,4R,6S,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-propylphosphinic acid (PubChem CID 58214977) has the molecular formula C44H57N2O8P and a molecular weight of 772.92 g/mol. Its IUPAC name is [(1S,4R,6S,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-propylphosphinic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-propylphosphinic acid
• PubChem CID: 58214977
• Molecular Formula: C44H57N2O8P
• Molecular Weight: 772.92 g/mol
• Exact Mass: 772.39
• IUPAC Name: [(1S,4R,6S,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-propylphosphinic acid
• SMILES: CCCP(=O)(O)[C@]12CC(=O)[C@@H]3C[C@@H](Oc4cc(-c5ccccc5)nc5cc(OC)ccc45)CN3C(=O)[C@@H](CC(=O)OC3CCCC3)CCCCCCC[C@H]1C2
• InChI: InChI=1S/C44H57N2O8P/c1-3-22-55(50,51)44-27-32(44)17-11-6-4-5-8-16-31(23-42(48)54-33-18-12-13-19-33)43(49)46-29-35(25-39(46)40(47)28-44)53-41-26-37(30-14-9-7-10-15-30)45-38-24-34(52-2)20-21-36(38)41/h7,9-10,14-15,20-21,24,26,31-33,35,39H,3-6,8,11-13,16-19,22-23,25,27-29H2,1-2H3,(H,50,51)/t31-,32+,35-,39+,44-/m1/s1
• InChIKey: NCEXYDJZVAMWPI-ZRPIHQCKSA-N
• XLogP: 8.89
• TPSA: 132.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.92
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-propylphosphinic acid?

The IUPAC name of [(1S,4R,6S,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-propylphosphinic acid (CID 58214977) is [(1S,4R,6S,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-propylphosphinic acid.

What is the SMILES notation for [(1S,4R,6S,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-propylphosphinic acid?

The canonical SMILES for [(1S,4R,6S,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-propylphosphinic acid is CCCP(=O)(O)[C@]12CC(=O)[C@@H]3C[C@@H](Oc4cc(-c5ccccc5)nc5cc(OC)ccc45)CN3C(=O)[C@@H](CC(=O)OC3CCCC3)CCCCCCC[C@H]1C2.

What is the InChIKey of [(1S,4R,6S,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-propylphosphinic acid?

The InChIKey is NCEXYDJZVAMWPI-ZRPIHQCKSA-N. The full InChI is InChI=1S/C44H57N2O8P/c1-3-22-55(50,51)44-27-32(44)17-11-6-4-5-8-16-31(23-42(48)54-33-18-12-13-19-33)43(49)46-29-35(25-39(46)40(47)28-44)53-41-26-37(30-14-9-7-10-15-30)45-38-24-34(52-2)20-21-36(38)41/h7,9-10,14-15,20-21,24,26,31-33,35,39H,3-6,8,11-13,16-19,22-23,25,27-29H2,1-2H3,(H,50,51)/t31-,32+,35-,39+,44-/m1/s1.

What are the key properties of [(1S,4R,6S,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-propylphosphinic acid?

[(1S,4R,6S,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-propylphosphinic acid has a molecular weight of 772.92 g/mol, XLogP of 8.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-propylphosphinic acid is sourced from PubChem (CID 58214977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).