[(2S)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate

C45H80O8 — CID 157008573

About [(2S)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate

[(2S)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate (PubChem CID 157008573) has the molecular formula C45H80O8 and a molecular weight of 749.13 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate
• PubChem CID: 157008573
• Molecular Formula: C45H80O8
• Molecular Weight: 749.13 g/mol
• Exact Mass: 748.59
• IUPAC Name: [(2S)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate
• SMILES: CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C45H80O8/c1-4-5-24-31-40(47)32-26-21-18-19-22-27-33-42(48)43(49)34-29-36-45(51)53-41(37-46)38-52-44(50)35-28-23-17-15-13-11-9-7-6-8-10-12-14-16-20-25-30-39(2)3/h18-19,21-22,26-27,32-33,39-43,46-49H,4-17,20,23-25,28-31,34-38H2,1-3H3/b21-18-,22-19+,32-26+,33-27+/t40-,41-,42-,43-/m0/s1
• InChIKey: WBARQAJLAMUWEI-QGUHIVCBSA-N
• XLogP: 10.17
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.13
LogP ≤ 5	10.17
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate (CID 157008573) is [(2S)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate is CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

The InChIKey is WBARQAJLAMUWEI-QGUHIVCBSA-N. The full InChI is InChI=1S/C45H80O8/c1-4-5-24-31-40(47)32-26-21-18-19-22-27-33-42(48)43(49)34-29-36-45(51)53-41(37-46)38-52-44(50)35-28-23-17-15-13-11-9-7-6-8-10-12-14-16-20-25-30-39(2)3/h18-19,21-22,26-27,32-33,39-43,46-49H,4-17,20,23-25,28-31,34-38H2,1-3H3/b21-18-,22-19+,32-26+,33-27+/t40-,41-,42-,43-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

[(2S)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate has a molecular weight of 749.13 g/mol, XLogP of 10.17, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate is sourced from PubChem (CID 157008573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).