[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

C40H70O7 — CID 157003862

About [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (PubChem CID 157003862) has the molecular formula C40H70O7 and a molecular weight of 662.99 g/mol. Its IUPAC name is [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• PubChem CID: 157003862
• Molecular Formula: C40H70O7
• Molecular Weight: 662.99 g/mol
• Exact Mass: 662.51
• IUPAC Name: [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H70O7/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-32-39(44)46-35-36(34-41)47-40(45)33-29-31-38(43)37(42)30-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,12,14,19,21,25,27,36-38,41-43H,3-5,7,9-11,13,15-18,20,22-24,26,28-35H2,1-2H3/b8-6-,14-12-,21-19-,27-25-/t36-,37+,38+/m0/s1
• InChIKey: MCRKXXNRPHGEKH-MAHMKNOHSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (CID 157003862) is [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The InChIKey is MCRKXXNRPHGEKH-MAHMKNOHSA-N. The full InChI is InChI=1S/C40H70O7/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-32-39(44)46-35-36(34-41)47-40(45)33-29-31-38(43)37(42)30-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,12,14,19,21,25,27,36-38,41-43H,3-5,7,9-11,13,15-18,20,22-24,26,28-35H2,1-2H3/b8-6-,14-12-,21-19-,27-25-/t36-,37+,38+/m0/s1.

What are the key properties of [(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-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)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 157003862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).