(1S,4R,6R,7Z,14S,18R)-18-[3-(4-ethoxyphenyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C39H47N5O8 — CID 25010116

About (1S,4R,6R,7Z,14S,18R)-18-[3-(4-ethoxyphenyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6R,7Z,14S,18R)-18-[3-(4-ethoxyphenyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 25010116) has the molecular formula C39H47N5O8 and a molecular weight of 713.83 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-18-[3-(4-ethoxyphenyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14S,18R)-18-[3-(4-ethoxyphenyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 25010116
• Molecular Formula: C39H47N5O8
• Molecular Weight: 713.83 g/mol
• Exact Mass: 713.34
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-18-[3-(4-ethoxyphenyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CCOc1ccc(-c2nc3ccccc3nc2O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)cc1
• InChI: InChI=1S/C39H47N5O8/c1-5-50-26-19-17-24(18-20-26)32-34(41-29-15-12-11-14-28(29)40-32)51-27-21-31-33(45)43-39(36(47)48)22-25(39)13-9-7-6-8-10-16-30(35(46)44(31)23-27)42-37(49)52-38(2,3)4/h9,11-15,17-20,25,27,30-31H,5-8,10,16,21-23H2,1-4H3,(H,42,49)(H,43,45)(H,47,48)/b13-9-/t25-,27+,30-,31-,39+/m0/s1
• InChIKey: PPRUMCOSSBBJCT-OKCOQLHMSA-N
• XLogP: 5.42
• TPSA: 169.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.83
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-[3-(4-ethoxyphenyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-[3-(4-ethoxyphenyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 25010116) is (1S,4R,6R,7Z,14S,18R)-18-[3-(4-ethoxyphenyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6R,7Z,14S,18R)-18-[3-(4-ethoxyphenyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-18-[3-(4-ethoxyphenyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CCOc1ccc(-c2nc3ccccc3nc2O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)cc1.

What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-18-[3-(4-ethoxyphenyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is PPRUMCOSSBBJCT-OKCOQLHMSA-N. The full InChI is InChI=1S/C39H47N5O8/c1-5-50-26-19-17-24(18-20-26)32-34(41-29-15-12-11-14-28(29)40-32)51-27-21-31-33(45)43-39(36(47)48)22-25(39)13-9-7-6-8-10-16-30(35(46)44(31)23-27)42-37(49)52-38(2,3)4/h9,11-15,17-20,25,27,30-31H,5-8,10,16,21-23H2,1-4H3,(H,42,49)(H,43,45)(H,47,48)/b13-9-/t25-,27+,30-,31-,39+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14S,18R)-18-[3-(4-ethoxyphenyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6R,7Z,14S,18R)-18-[3-(4-ethoxyphenyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 713.83 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-18-[3-(4-ethoxyphenyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 25010116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).