[(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] 15-methylhexadecanoate

C42H70O6 — CID 157007628

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] 15-methylhexadecanoate

[(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] 15-methylhexadecanoate (PubChem CID 157007628) has the molecular formula C42H70O6 and a molecular weight of 671.02 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] 15-methylhexadecanoate.

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] 15-methylhexadecanoate
• PubChem CID: 157007628
• Molecular Formula: C42H70O6
• Molecular Weight: 671.02 g/mol
• Exact Mass: 670.52
• 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] 15-methylhexadecanoate
• SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C42H70O6/c1-4-5-25-31-39-40(48-39)32-27-22-18-14-10-6-7-11-15-19-23-28-33-41(44)46-36-38(35-43)47-42(45)34-29-24-20-16-12-8-9-13-17-21-26-30-37(2)3/h5,7,10-11,14,19,22-23,25,27,37-40,43H,4,6,8-9,12-13,15-18,20-21,24,26,28-36H2,1-3H3/b11-7-,14-10-,23-19-,25-5-,27-22-/t38-,39?,40?/m0/s1
• InChIKey: ORFVBGKBMKSFPX-KUYZVGAPSA-N
• XLogP: 10.85
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.02
LogP ≤ 5	10.85
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] 15-methylhexadecanoate?

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] 15-methylhexadecanoate (CID 157007628) 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] 15-methylhexadecanoate.

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] 15-methylhexadecanoate?

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] 15-methylhexadecanoate is CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC(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] 15-methylhexadecanoate?

The InChIKey is ORFVBGKBMKSFPX-KUYZVGAPSA-N. The full InChI is InChI=1S/C42H70O6/c1-4-5-25-31-39-40(48-39)32-27-22-18-14-10-6-7-11-15-19-23-28-33-41(44)46-36-38(35-43)47-42(45)34-29-24-20-16-12-8-9-13-17-21-26-30-37(2)3/h5,7,10-11,14,19,22-23,25,27,37-40,43H,4,6,8-9,12-13,15-18,20-21,24,26,28-36H2,1-3H3/b11-7-,14-10-,23-19-,25-5-,27-22-/t38-,39?,40?/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] 15-methylhexadecanoate?

[(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] 15-methylhexadecanoate has a molecular weight of 671.02 g/mol, XLogP of 10.85, 32 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] 15-methylhexadecanoate is sourced from PubChem (CID 157007628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).