6-[[4-oxo-4-[[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]hexanoic acid

C25H39NO9 — CID 126505471

About 6-[[4-oxo-4-[[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]hexanoic acid

6-[[4-oxo-4-[[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]hexanoic acid (PubChem CID 126505471) has the molecular formula C25H39NO9 and a molecular weight of 497.59 g/mol. Its IUPAC name is 6-[[4-oxo-4-[[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-oxo-4-[[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]hexanoic acid
• PubChem CID: 126505471
• Molecular Formula: C25H39NO9
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.26
• IUPAC Name: 6-[[4-oxo-4-[[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]hexanoic acid
• SMILES: CC1CCC2C(C)[C@H](OC(=O)CCC(=O)NCCCCCC(=O)O)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4
• InChI: InChI=1S/C25H39NO9/c1-15-8-9-18-16(2)22(32-23-25(18)17(15)12-13-24(3,33-23)34-35-25)31-21(30)11-10-19(27)26-14-6-4-5-7-20(28)29/h15-18,22-23H,4-14H2,1-3H3,(H,26,27)(H,28,29)/t15?,16?,17?,18?,22-,23-,24-,25-/m1/s1
• InChIKey: XPEVAAIZVBFUGG-FXSNQQNISA-N
• XLogP: 3.28
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-oxo-4-[[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]hexanoic acid?

The IUPAC name of 6-[[4-oxo-4-[[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]hexanoic acid (CID 126505471) is 6-[[4-oxo-4-[[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[4-oxo-4-[[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]hexanoic acid?

The canonical SMILES for 6-[[4-oxo-4-[[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]hexanoic acid is CC1CCC2C(C)[C@H](OC(=O)CCC(=O)NCCCCCC(=O)O)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4.

What is the InChIKey of 6-[[4-oxo-4-[[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]hexanoic acid?

The InChIKey is XPEVAAIZVBFUGG-FXSNQQNISA-N. The full InChI is InChI=1S/C25H39NO9/c1-15-8-9-18-16(2)22(32-23-25(18)17(15)12-13-24(3,33-23)34-35-25)31-21(30)11-10-19(27)26-14-6-4-5-7-20(28)29/h15-18,22-23H,4-14H2,1-3H3,(H,26,27)(H,28,29)/t15?,16?,17?,18?,22-,23-,24-,25-/m1/s1.

What are the key properties of 6-[[4-oxo-4-[[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]hexanoic acid?

6-[[4-oxo-4-[[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]hexanoic acid has a molecular weight of 497.59 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-oxo-4-[[(1R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]hexanoic acid is sourced from PubChem (CID 126505471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).