[(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate

C26H40ClNO5 — CID 162909176

About [(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate

[(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate (PubChem CID 162909176) has the molecular formula C26H40ClNO5 and a molecular weight of 482.06 g/mol. Its IUPAC name is [(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate.

Molecular Properties

• Compound Name: [(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate
• PubChem CID: 162909176
• Molecular Formula: C26H40ClNO5
• Molecular Weight: 482.06 g/mol
• Exact Mass: 481.26
• IUPAC Name: [(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate
• SMILES: CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)C1=CCC[C@@H](OC(C)=O)C1=O)OC
• InChI: InChI=1S/C26H40ClNO5/c1-4-5-6-7-9-13-22(32-3)14-10-8-11-17-25(30)28-19-21(18-27)23-15-12-16-24(26(23)31)33-20(2)29/h8,10,15,18,22,24H,4-7,9,11-14,16-17,19H2,1-3H3,(H,28,30)/b10-8+,21-18-/t22-,24+/m0/s1
• InChIKey: GNKNIPRNBZCJGO-KHCJTUSTSA-N
• XLogP: 5.55
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.06
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate?

The IUPAC name of [(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate (CID 162909176) is [(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate.

What is the SMILES notation for [(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate?

The canonical SMILES for [(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate is CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)C1=CCC[C@@H](OC(C)=O)C1=O)OC.

What is the InChIKey of [(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate?

The InChIKey is GNKNIPRNBZCJGO-KHCJTUSTSA-N. The full InChI is InChI=1S/C26H40ClNO5/c1-4-5-6-7-9-13-22(32-3)14-10-8-11-17-25(30)28-19-21(18-27)23-15-12-16-24(26(23)31)33-20(2)29/h8,10,15,18,22,24H,4-7,9,11-14,16-17,19H2,1-3H3,(H,28,30)/b10-8+,21-18-/t22-,24+/m0/s1.

What are the key properties of [(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate?

[(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate has a molecular weight of 482.06 g/mol, XLogP of 5.55, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 162909176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).