(5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-(3,4-dihydroxyphenyl)-3-methoxybut-3-en-2-yl]icosa-5,8,11,14,17-pentaenamide

C31H43NO4 — CID 126678460

About (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-(3,4-dihydroxyphenyl)-3-methoxybut-3-en-2-yl]icosa-5,8,11,14,17-pentaenamide

(5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-(3,4-dihydroxyphenyl)-3-methoxybut-3-en-2-yl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 126678460) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-(3,4-dihydroxyphenyl)-3-methoxybut-3-en-2-yl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-(3,4-dihydroxyphenyl)-3-methoxybut-3-en-2-yl]icosa-5,8,11,14,17-pentaenamide
• PubChem CID: 126678460
• Molecular Formula: C31H43NO4
• Molecular Weight: 493.69 g/mol
• Exact Mass: 493.32
• IUPAC Name: (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-(3,4-dihydroxyphenyl)-3-methoxybut-3-en-2-yl]icosa-5,8,11,14,17-pentaenamide
• SMILES: C=C(OC)[C@H](Cc1ccc(O)c(O)c1)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C31H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(35)32-28(26(2)36-3)24-27-22-23-29(33)30(34)25-27/h5-6,8-9,11-12,14-15,17-18,22-23,25,28,33-34H,2,4,7,10,13,16,19-21,24H2,1,3H3,(H,32,35)/b6-5-,9-8-,12-11-,15-14-,18-17-/t28-/m0/s1
• InChIKey: YIPGAIXFWINIPA-CPEJGQHDSA-N
• XLogP: 7.21
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.69
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-(3,4-dihydroxyphenyl)-3-methoxybut-3-en-2-yl]icosa-5,8,11,14,17-pentaenamide?

The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-(3,4-dihydroxyphenyl)-3-methoxybut-3-en-2-yl]icosa-5,8,11,14,17-pentaenamide (CID 126678460) is (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-(3,4-dihydroxyphenyl)-3-methoxybut-3-en-2-yl]icosa-5,8,11,14,17-pentaenamide.

What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-(3,4-dihydroxyphenyl)-3-methoxybut-3-en-2-yl]icosa-5,8,11,14,17-pentaenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-(3,4-dihydroxyphenyl)-3-methoxybut-3-en-2-yl]icosa-5,8,11,14,17-pentaenamide is C=C(OC)[C@H](Cc1ccc(O)c(O)c1)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-(3,4-dihydroxyphenyl)-3-methoxybut-3-en-2-yl]icosa-5,8,11,14,17-pentaenamide?

The InChIKey is YIPGAIXFWINIPA-CPEJGQHDSA-N. The full InChI is InChI=1S/C31H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(35)32-28(26(2)36-3)24-27-22-23-29(33)30(34)25-27/h5-6,8-9,11-12,14-15,17-18,22-23,25,28,33-34H,2,4,7,10,13,16,19-21,24H2,1,3H3,(H,32,35)/b6-5-,9-8-,12-11-,15-14-,18-17-/t28-/m0/s1.

What are the key properties of (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-(3,4-dihydroxyphenyl)-3-methoxybut-3-en-2-yl]icosa-5,8,11,14,17-pentaenamide?

(5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-(3,4-dihydroxyphenyl)-3-methoxybut-3-en-2-yl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 493.69 g/mol, XLogP of 7.21, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-(3,4-dihydroxyphenyl)-3-methoxybut-3-en-2-yl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 126678460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).