(Z)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide

C37H65NO4 — CID 156997486

About (Z)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide

(Z)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide (PubChem CID 156997486) has the molecular formula C37H65NO4 and a molecular weight of 587.93 g/mol. Its IUPAC name is (Z)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide
• PubChem CID: 156997486
• Molecular Formula: C37H65NO4
• Molecular Weight: 587.93 g/mol
• Exact Mass: 587.49
• IUPAC Name: (Z)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide
• SMILES: CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C37H65NO4/c1-3-5-7-9-11-13-14-15-17-18-20-24-28-34(40)33(32-39)38-37(41)31-27-23-22-26-30-36-35(42-36)29-25-21-19-16-12-10-8-6-4-2/h12,16,21-22,24-26,28,33-36,39-40H,3-11,13-15,17-20,23,27,29-32H2,1-2H3,(H,38,41)/b16-12-,25-21-,26-22-,28-24+/t33-,34+,35?,36?/m0/s1
• InChIKey: MCOLEKWWPYZCDN-LHAJZIOUSA-N
• XLogP: 9.05
• TPSA: 82.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.93
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide?

The IUPAC name of (Z)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide (CID 156997486) is (Z)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide.

What is the SMILES notation for (Z)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide?

The canonical SMILES for (Z)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide is CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide?

The InChIKey is MCOLEKWWPYZCDN-LHAJZIOUSA-N. The full InChI is InChI=1S/C37H65NO4/c1-3-5-7-9-11-13-14-15-17-18-20-24-28-34(40)33(32-39)38-37(41)31-27-23-22-26-30-36-35(42-36)29-25-21-19-16-12-10-8-6-4-2/h12,16,21-22,24-26,28,33-36,39-40H,3-11,13-15,17-20,23,27,29-32H2,1-2H3,(H,38,41)/b16-12-,25-21-,26-22-,28-24+/t33-,34+,35?,36?/m0/s1.

What are the key properties of (Z)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide?

(Z)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide has a molecular weight of 587.93 g/mol, XLogP of 9.05, 29 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enamide is sourced from PubChem (CID 156997486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).