[(2S)-3-hydroxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate

C47H80O6 — CID 157008665

About [(2S)-3-hydroxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate

[(2S)-3-hydroxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate (PubChem CID 157008665) has the molecular formula C47H80O6 and a molecular weight of 741.15 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate
• PubChem CID: 157008665
• Molecular Formula: C47H80O6
• Molecular Weight: 741.15 g/mol
• Exact Mass: 740.60
• IUPAC Name: [(2S)-3-hydroxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate
• SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C47H80O6/c1-4-5-30-36-44-45(53-44)37-32-27-23-19-15-12-13-17-21-25-29-34-39-47(50)52-43(40-48)41-51-46(49)38-33-28-24-20-16-11-9-7-6-8-10-14-18-22-26-31-35-42(2)3/h5,13,15,17,19,25,27,29-30,32,42-45,48H,4,6-12,14,16,18,20-24,26,28,31,33-41H2,1-3H3/b17-13-,19-15-,29-25-,30-5-,32-27-/t43-,44?,45?/m0/s1
• InChIKey: IITUGPOIODIJAA-JAFMNNJHSA-N
• XLogP: 12.80
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.15
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate (CID 157008665) is [(2S)-3-hydroxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate is CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-3-hydroxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

The InChIKey is IITUGPOIODIJAA-JAFMNNJHSA-N. The full InChI is InChI=1S/C47H80O6/c1-4-5-30-36-44-45(53-44)37-32-27-23-19-15-12-13-17-21-25-29-34-39-47(50)52-43(40-48)41-51-46(49)38-33-28-24-20-16-11-9-7-6-8-10-14-18-22-26-31-35-42(2)3/h5,13,15,17,19,25,27,29-30,32,42-45,48H,4,6-12,14,16,18,20-24,26,28,31,33-41H2,1-3H3/b17-13-,19-15-,29-25-,30-5-,32-27-/t43-,44?,45?/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate?

[(2S)-3-hydroxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate has a molecular weight of 741.15 g/mol, XLogP of 12.80, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] 20-methylhenicosanoate is sourced from PubChem (CID 157008665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).