1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C31H44N2O6 — CID 71819575

About 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 71819575) has the molecular formula C31H44N2O6 and a molecular weight of 540.70 g/mol. Its IUPAC name is 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 71819575
• Molecular Formula: C31H44N2O6
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.32
• IUPAC Name: 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)OC(=O)NCc1c(CO)cnc(C)c1O
• InChI: InChI=1S/C31H44N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(35)38-26(3)39-31(37)33-23-28-27(24-34)22-32-25(2)30(28)36/h5-6,8-9,11-12,14-15,17-18,22,26,34,36H,4,7,10,13,16,19-21,23-24H2,1-3H3,(H,33,37)/b6-5-,9-8-,12-11-,15-14-,18-17-
• InChIKey: YWLBAJPGWYDRRY-AAQCHOMXSA-N
• XLogP: 6.63
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 71819575) is 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)OC(=O)NCc1c(CO)cnc(C)c1O.

What is the InChIKey of 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is YWLBAJPGWYDRRY-AAQCHOMXSA-N. The full InChI is InChI=1S/C31H44N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(35)38-26(3)39-31(37)33-23-28-27(24-34)22-32-25(2)30(28)36/h5-6,8-9,11-12,14-15,17-18,22,26,34,36H,4,7,10,13,16,19-21,23-24H2,1-3H3,(H,33,37)/b6-5-,9-8-,12-11-,15-14-,18-17-.

What are the key properties of 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 540.70 g/mol, XLogP of 6.63, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyloxy]ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 71819575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).