[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate

C40H68O8 — CID 157005935

About [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate

[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate (PubChem CID 157005935) has the molecular formula C40H68O8 and a molecular weight of 676.98 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate
• PubChem CID: 157005935
• Molecular Formula: C40H68O8
• Molecular Weight: 676.98 g/mol
• Exact Mass: 676.49
• IUPAC Name: [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C/C=C\C=C/[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C40H68O8/c1-4-6-19-26-35(41)27-21-16-13-14-17-22-28-37(43)38(44)29-24-31-40(46)48-33-36(42)32-47-39(45)30-23-18-12-10-8-7-9-11-15-20-25-34(3)5-2/h6,13-14,16-17,19,21-22,27-28,34-38,41-44H,4-5,7-12,15,18,20,23-26,29-33H2,1-3H3/b16-13+,17-14-,19-6-,27-21+,28-22-/t34?,35-,36-,37+,38+/m1/s1
• InChIKey: XHKXOEMEZDVVEC-YFKUTKFVSA-N
• XLogP: 8.00
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.98
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The IUPAC name of [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate (CID 157005935) is [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate is CC/C=C\C[C@@H](O)/C=C/C=C/C=C\C=C/[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The InChIKey is XHKXOEMEZDVVEC-YFKUTKFVSA-N. The full InChI is InChI=1S/C40H68O8/c1-4-6-19-26-35(41)27-21-16-13-14-17-22-28-37(43)38(44)29-24-31-40(46)48-33-36(42)32-47-39(45)30-23-18-12-10-8-7-9-11-15-20-25-34(3)5-2/h6,13-14,16-17,19,21-22,27-28,34-38,41-44H,4-5,7-12,15,18,20,23-26,29-33H2,1-3H3/b16-13+,17-14-,19-6-,27-21+,28-22-/t34?,35-,36-,37+,38+/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate has a molecular weight of 676.98 g/mol, XLogP of 8.00, 31 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate is sourced from PubChem (CID 157005935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).