12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide

C43H84N2O4 — CID 159064476

About 12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide

12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide (PubChem CID 159064476) has the molecular formula C43H84N2O4 and a molecular weight of 693.15 g/mol. Its IUPAC name is 12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide.

Molecular Properties

• Compound Name: 12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide
• PubChem CID: 159064476
• Molecular Formula: C43H84N2O4
• Molecular Weight: 693.15 g/mol
• Exact Mass: 692.64
• IUPAC Name: 12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide
• SMILES: CCCCCCC(O)CCCCCCCCCCC(=O)NCC1CCCC[C@@H]1NC(=O)CCCCCCCCCCC(O)CCCCCC
• InChI: InChI=1S/C43H84N2O4/c1-3-5-7-21-30-39(46)32-23-17-13-9-11-15-19-25-35-42(48)44-37-38-29-27-28-34-41(38)45-43(49)36-26-20-16-12-10-14-18-24-33-40(47)31-22-8-6-4-2/h38-41,46-47H,3-37H2,1-2H3,(H,44,48)(H,45,49)/t38?,39?,40?,41-/m0/s1
• InChIKey: JYWNMQXIGJFCBJ-CNTFEWFTSA-N
• XLogP: 11.24
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.15
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide?

The IUPAC name of 12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide (CID 159064476) is 12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide.

What is the SMILES notation for 12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide?

The canonical SMILES for 12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide is CCCCCCC(O)CCCCCCCCCCC(=O)NCC1CCCC[C@@H]1NC(=O)CCCCCCCCCCC(O)CCCCCC.

What is the InChIKey of 12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide?

The InChIKey is JYWNMQXIGJFCBJ-CNTFEWFTSA-N. The full InChI is InChI=1S/C43H84N2O4/c1-3-5-7-21-30-39(46)32-23-17-13-9-11-15-19-25-35-42(48)44-37-38-29-27-28-34-41(38)45-43(49)36-26-20-16-12-10-14-18-24-33-40(47)31-22-8-6-4-2/h38-41,46-47H,3-37H2,1-2H3,(H,44,48)(H,45,49)/t38?,39?,40?,41-/m0/s1.

What are the key properties of 12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide?

12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide has a molecular weight of 693.15 g/mol, XLogP of 11.24, 35 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-hydroxy-N-[[(2S)-2-(12-hydroxyoctadecanoylamino)cyclohexyl]methyl]octadecanamide is sourced from PubChem (CID 159064476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).