18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide

C51H92N2O6 — CID 123842235

About 18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide

18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide (PubChem CID 123842235) has the molecular formula C51H92N2O6 and a molecular weight of 829.30 g/mol. Its IUPAC name is 18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide.

Molecular Properties

• Compound Name: 18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide
• PubChem CID: 123842235
• Molecular Formula: C51H92N2O6
• Molecular Weight: 829.30 g/mol
• Exact Mass: 828.70
• IUPAC Name: 18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide
• SMILES: O=C(C=CCCCCCCCCCCCCCCCOC1CCCCO1)N[C@@H]1CC[C@H](NC(=O)C=CCCCCCCCCCCCCCCCOC2CCCCO2)C1
• InChI: InChI=1S/C51H92N2O6/c54-48(35-27-23-19-15-11-7-3-1-5-9-13-17-21-25-31-41-56-50-37-29-33-43-58-50)52-46-39-40-47(45-46)53-49(55)36-28-24-20-16-12-8-4-2-6-10-14-18-22-26-32-42-57-51-38-30-34-44-59-51/h27-28,35-36,46-47,50-51H,1-26,29-34,37-45H2,(H,52,54)(H,53,55)/t46-,47+,50?,51?
• InChIKey: BYOVMYQESWFJIT-QHLGWNPGSA-N
• XLogP: 13.26
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.30
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide?

The IUPAC name of 18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide (CID 123842235) is 18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide.

What is the SMILES notation for 18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide?

The canonical SMILES for 18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide is O=C(C=CCCCCCCCCCCCCCCCOC1CCCCO1)N[C@@H]1CC[C@H](NC(=O)C=CCCCCCCCCCCCCCCCOC2CCCCO2)C1.

What is the InChIKey of 18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide?

The InChIKey is BYOVMYQESWFJIT-QHLGWNPGSA-N. The full InChI is InChI=1S/C51H92N2O6/c54-48(35-27-23-19-15-11-7-3-1-5-9-13-17-21-25-31-41-56-50-37-29-33-43-58-50)52-46-39-40-47(45-46)53-49(55)36-28-24-20-16-12-8-4-2-6-10-14-18-22-26-32-42-57-51-38-30-34-44-59-51/h27-28,35-36,46-47,50-51H,1-26,29-34,37-45H2,(H,52,54)(H,53,55)/t46-,47+,50?,51?.

What are the key properties of 18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide?

18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide has a molecular weight of 829.30 g/mol, XLogP of 13.26, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide is sourced from PubChem (CID 123842235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).