4-[[6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid

C33H49NO6 — CID 4680821

About 4-[[6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid

4-[[6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid (PubChem CID 4680821) has the molecular formula C33H49NO6 and a molecular weight of 555.76 g/mol. Its IUPAC name is 4-[[6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid
• PubChem CID: 4680821
• Molecular Formula: C33H49NO6
• Molecular Weight: 555.76 g/mol
• Exact Mass: 555.36
• IUPAC Name: 4-[[6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid
• SMILES: CC(=O)NCC(C)CCC1=C(C)C2C(CC3C4CC=C5CC(OC(=O)CCC(=O)O)CCC5(C)C4CCC32C)O1
• InChI: InChI=1S/C33H49NO6/c1-19(18-34-21(3)35)6-9-27-20(2)31-28(40-27)17-26-24-8-7-22-16-23(39-30(38)11-10-29(36)37)12-14-32(22,4)25(24)13-15-33(26,31)5/h7,19,23-26,28,31H,6,8-18H2,1-5H3,(H,34,35)(H,36,37)
• InChIKey: CRMKRURKTFORIA-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.76
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid (CID 4680821) is 4-[[6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[[6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid is CC(=O)NCC(C)CCC1=C(C)C2C(CC3C4CC=C5CC(OC(=O)CCC(=O)O)CCC5(C)C4CCC32C)O1.

What is the InChIKey of 4-[[6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid?

The InChIKey is CRMKRURKTFORIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO6/c1-19(18-34-21(3)35)6-9-27-20(2)31-28(40-27)17-26-24-8-7-22-16-23(39-30(38)11-10-29(36)37)12-14-32(22,4)25(24)13-15-33(26,31)5/h7,19,23-26,28,31H,6,8-18H2,1-5H3,(H,34,35)(H,36,37).

What are the key properties of 4-[[6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid?

4-[[6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid has a molecular weight of 555.76 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 4680821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).