[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

C38H66O7 — CID 157007185

About [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (PubChem CID 157007185) has the molecular formula C38H66O7 and a molecular weight of 634.94 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• PubChem CID: 157007185
• Molecular Formula: C38H66O7
• Molecular Weight: 634.94 g/mol
• Exact Mass: 634.48
• IUPAC Name: [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• SMILES: CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C38H66O7/c1-4-5-18-25-34(40)26-20-15-11-9-12-16-21-27-35(41)28-23-30-37(42)44-32-36(31-39)45-38(43)29-22-17-13-8-6-7-10-14-19-24-33(2)3/h11-12,15-16,20-21,26-27,33-36,39-41H,4-10,13-14,17-19,22-25,28-32H2,1-3H3/b15-11-,16-12-,26-20+,27-21+/t34-,35-,36-/m0/s1
• InChIKey: YSYQJDPJSJFJAM-ZMUPAXAQSA-N
• XLogP: 8.47
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.94
LogP ≤ 5	8.47
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (CID 157007185) is [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The InChIKey is YSYQJDPJSJFJAM-ZMUPAXAQSA-N. The full InChI is InChI=1S/C38H66O7/c1-4-5-18-25-34(40)26-20-15-11-9-12-16-21-27-35(41)28-23-30-37(42)44-32-36(31-39)45-38(43)29-22-17-13-8-6-7-10-14-19-24-33(2)3/h11-12,15-16,20-21,26-27,33-36,39-41H,4-10,13-14,17-19,22-25,28-32H2,1-3H3/b15-11-,16-12-,26-20+,27-21+/t34-,35-,36-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate has a molecular weight of 634.94 g/mol, XLogP of 8.47, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is sourced from PubChem (CID 157007185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).