(1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

C28H33N5O6 — CID 70881266

About (1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (PubChem CID 70881266) has the molecular formula C28H33N5O6 and a molecular weight of 535.60 g/mol. Its IUPAC name is (1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
• PubChem CID: 70881266
• Molecular Formula: C28H33N5O6
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.24
• IUPAC Name: (1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
• SMILES: COc1nc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCCN(C)C(=O)N3C2)cc(-c2ccccc2)n1
• InChI: InChI=1S/C28H33N5O6/c1-32-13-9-4-3-8-12-19-16-28(19,25(35)36)31-24(34)22-14-20(17-33(22)27(32)37)39-23-15-21(29-26(30-23)38-2)18-10-6-5-7-11-18/h5-8,10-12,15,19-20,22H,3-4,9,13-14,16-17H2,1-2H3,(H,31,34)(H,35,36)/b12-8-/t19-,20-,22+,28-/m1/s1
• InChIKey: AQMSNWSHBNQICX-RIDIFBSZSA-N
• XLogP: 2.73
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (CID 70881266) is (1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is COc1nc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCCN(C)C(=O)N3C2)cc(-c2ccccc2)n1.

What is the InChIKey of (1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

The InChIKey is AQMSNWSHBNQICX-RIDIFBSZSA-N. The full InChI is InChI=1S/C28H33N5O6/c1-32-13-9-4-3-8-12-19-16-28(19,25(35)36)31-24(34)22-14-20(17-33(22)27(32)37)39-23-15-21(29-26(30-23)38-2)18-10-6-5-7-11-18/h5-8,10-12,15,19-20,22H,3-4,9,13-14,16-17H2,1-2H3,(H,31,34)(H,35,36)/b12-8-/t19-,20-,22+,28-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid has a molecular weight of 535.60 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,17R)-17-(2-methoxy-6-phenylpyrimidin-4-yl)oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 70881266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).