18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid

C33H57NO7 — CID 58249287

About 18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid

18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid (PubChem CID 58249287) has the molecular formula C33H57NO7 and a molecular weight of 579.82 g/mol. Its IUPAC name is 18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid
• PubChem CID: 58249287
• Molecular Formula: C33H57NO7
• Molecular Weight: 579.82 g/mol
• Exact Mass: 579.41
• IUPAC Name: 18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid
• SMILES: CC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C33H57NO7/c1-26(35)18-21-29(33(40)41)24-30(36)28-22-19-27(20-23-28)25-34-31(37)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-32(38)39/h27-29H,2-25H2,1H3,(H,34,37)(H,38,39)(H,40,41)/t27?,28?,29-/m1/s1
• InChIKey: BSUFXACQRJHMPZ-BVDFDZHASA-N
• XLogP: 7.26
• TPSA: 137.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.82
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid (CID 58249287) is 18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid is CC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.

What is the InChIKey of 18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid?

The InChIKey is BSUFXACQRJHMPZ-BVDFDZHASA-N. The full InChI is InChI=1S/C33H57NO7/c1-26(35)18-21-29(33(40)41)24-30(36)28-22-19-27(20-23-28)25-34-31(37)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-32(38)39/h27-29H,2-25H2,1H3,(H,34,37)(H,38,39)(H,40,41)/t27?,28?,29-/m1/s1.

What are the key properties of 18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid?

18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid has a molecular weight of 579.82 g/mol, XLogP of 7.26, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid is sourced from PubChem (CID 58249287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).