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

C40H70O7 — CID 157003861

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

[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (PubChem CID 157003861) has the molecular formula C40H70O7 and a molecular weight of 662.99 g/mol. Its IUPAC name is [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• PubChem CID: 157003861
• Molecular Formula: C40H70O7
• Molecular Weight: 662.99 g/mol
• Exact Mass: 662.51
• IUPAC Name: [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC
• InChI: InChI=1S/C40H70O7/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-26-32-39(44)46-34-38(43)35-47-40(45)33-27-31-37(42)30-25-21-18-16-17-20-24-29-36(41)28-23-6-4-2/h17-18,20-21,24-25,29-30,36-38,41-43H,3-16,19,22-23,26-28,31-35H2,1-2H3/b20-17-,21-18-,29-24+,30-25+/t36-,37-,38-/m0/s1
• InChIKey: CCIPJCALWIYBAL-FGMOCGKESA-N
• XLogP: 9.39
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.99
LogP ≤ 5	9.39
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-heptadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The IUPAC name of [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (CID 157003861) is [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

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

The canonical SMILES for [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC.

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

The InChIKey is CCIPJCALWIYBAL-FGMOCGKESA-N. The full InChI is InChI=1S/C40H70O7/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-26-32-39(44)46-34-38(43)35-47-40(45)33-27-31-37(42)30-25-21-18-16-17-20-24-29-36(41)28-23-6-4-2/h17-18,20-21,24-25,29-30,36-38,41-43H,3-16,19,22-23,26-28,31-35H2,1-2H3/b20-17-,21-18-,29-24+,30-25+/t36-,37-,38-/m0/s1.

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

[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate has a molecular weight of 662.99 g/mol, XLogP of 9.39, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is sourced from PubChem (CID 157003861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).