[(2S)-1-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropan-2-yl] 14-methylpentadecanoate

C41H68O6 — CID 157007420

About [(2S)-1-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropan-2-yl] 14-methylpentadecanoate

[(2S)-1-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropan-2-yl] 14-methylpentadecanoate (PubChem CID 157007420) has the molecular formula C41H68O6 and a molecular weight of 656.99 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropan-2-yl] 14-methylpentadecanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropan-2-yl] 14-methylpentadecanoate
• PubChem CID: 157007420
• Molecular Formula: C41H68O6
• Molecular Weight: 656.99 g/mol
• Exact Mass: 656.50
• IUPAC Name: [(2S)-1-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropan-2-yl] 14-methylpentadecanoate
• SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C41H68O6/c1-4-5-24-30-38-39(47-38)31-26-21-17-13-8-6-7-9-14-18-22-27-32-40(43)45-35-37(34-42)46-41(44)33-28-23-19-15-11-10-12-16-20-25-29-36(2)3/h5,7-9,13,18,21-22,24,26,36-39,42H,4,6,10-12,14-17,19-20,23,25,27-35H2,1-3H3/b9-7-,13-8-,22-18-,24-5-,26-21-/t37-,38?,39?/m0/s1
• InChIKey: RFAGRFQVHQEXDK-FRWRAPCSSA-N
• XLogP: 10.46
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.99
LogP ≤ 5	10.46
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)-1-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropan-2-yl] 14-methylpentadecanoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropan-2-yl] 14-methylpentadecanoate (CID 157007420) is [(2S)-1-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropan-2-yl] 14-methylpentadecanoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropan-2-yl] 14-methylpentadecanoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropan-2-yl] 14-methylpentadecanoate is CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-1-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropan-2-yl] 14-methylpentadecanoate?

The InChIKey is RFAGRFQVHQEXDK-FRWRAPCSSA-N. The full InChI is InChI=1S/C41H68O6/c1-4-5-24-30-38-39(47-38)31-26-21-17-13-8-6-7-9-14-18-22-27-32-40(43)45-35-37(34-42)46-41(44)33-28-23-19-15-11-10-12-16-20-25-29-36(2)3/h5,7-9,13,18,21-22,24,26,36-39,42H,4,6,10-12,14-17,19-20,23,25,27-35H2,1-3H3/b9-7-,13-8-,22-18-,24-5-,26-21-/t37-,38?,39?/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropan-2-yl] 14-methylpentadecanoate?

[(2S)-1-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropan-2-yl] 14-methylpentadecanoate has a molecular weight of 656.99 g/mol, XLogP of 10.46, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropan-2-yl] 14-methylpentadecanoate is sourced from PubChem (CID 157007420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).