sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate

C24H27NaO9 — CID 74083270

About sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate

sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate (PubChem CID 74083270) has the molecular formula C24H27NaO9 and a molecular weight of 482.46 g/mol. Its IUPAC name is sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate.

Molecular Properties

• Compound Name: sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate
• PubChem CID: 74083270
• Molecular Formula: C24H27NaO9
• Molecular Weight: 482.46 g/mol
• Exact Mass: 482.16
• IUPAC Name: sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate
• SMILES: CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2OC(=O)CCC(=O)[O-].[Na+]
• InChI: InChI=1S/C24H28O9.Na/c1-10(2)22-17(32-22)18-24(33-18)21(3)7-6-11-12(9-29-19(11)28)13(21)8-14-23(24,31-14)20(22)30-16(27)5-4-15(25)26;/h10,13-14,17-18,20H,4-9H2,1-3H3,(H,25,26);/q;+1/p-1
• InChIKey: GLBMIEFQNYULDO-UHFFFAOYSA-M
• XLogP: -2.81
• TPSA: 130.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.46
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate?

The IUPAC name of sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate (CID 74083270) is sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate.

What is the SMILES notation for sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate?

The canonical SMILES for sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate is CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2OC(=O)CCC(=O)[O-].[Na+].

What is the InChIKey of sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate?

The InChIKey is GLBMIEFQNYULDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28O9.Na/c1-10(2)22-17(32-22)18-24(33-18)21(3)7-6-11-12(9-29-19(11)28)13(21)8-14-23(24,31-14)20(22)30-16(27)5-4-15(25)26;/h10,13-14,17-18,20H,4-9H2,1-3H3,(H,25,26);/q;+1/p-1.

What are the key properties of sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate?

sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate has a molecular weight of 482.46 g/mol, XLogP of -2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate is sourced from PubChem (CID 74083270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).