[(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 14-methylhexadecanoate

C40H72O8 — CID 157005854

About [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 14-methylhexadecanoate

[(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 14-methylhexadecanoate (PubChem CID 157005854) has the molecular formula C40H72O8 and a molecular weight of 681.01 g/mol. Its IUPAC name is [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 14-methylhexadecanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 14-methylhexadecanoate
• PubChem CID: 157005854
• Molecular Formula: C40H72O8
• Molecular Weight: 681.01 g/mol
• Exact Mass: 680.52
• IUPAC Name: [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 14-methylhexadecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)CC)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C40H72O8/c1-4-6-17-23-33(42)27-28-36-35(37(43)29-38(36)44)24-19-15-16-21-26-40(46)48-34(30-41)31-47-39(45)25-20-14-12-10-8-7-9-11-13-18-22-32(3)5-2/h15,19,27-28,32-38,41-44H,4-14,16-18,20-26,29-31H2,1-3H3/b19-15+,28-27+/t32?,33-,34-,35+,36+,37-,38+/m0/s1
• InChIKey: AUGSKTQOANSDLX-CGLFTBKNSA-N
• XLogP: 8.13
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.01
LogP ≤ 5	8.13
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 14-methylhexadecanoate?

The IUPAC name of [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 14-methylhexadecanoate (CID 157005854) is [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 14-methylhexadecanoate.

What is the SMILES notation for [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 14-methylhexadecanoate?

The canonical SMILES for [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 14-methylhexadecanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)CC)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 14-methylhexadecanoate?

The InChIKey is AUGSKTQOANSDLX-CGLFTBKNSA-N. The full InChI is InChI=1S/C40H72O8/c1-4-6-17-23-33(42)27-28-36-35(37(43)29-38(36)44)24-19-15-16-21-26-40(46)48-34(30-41)31-47-39(45)25-20-14-12-10-8-7-9-11-13-18-22-32(3)5-2/h15,19,27-28,32-38,41-44H,4-14,16-18,20-26,29-31H2,1-3H3/b19-15+,28-27+/t32?,33-,34-,35+,36+,37-,38+/m0/s1.

What are the key properties of [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 14-methylhexadecanoate?

[(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 14-methylhexadecanoate has a molecular weight of 681.01 g/mol, XLogP of 8.13, 30 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropyl] 14-methylhexadecanoate is sourced from PubChem (CID 157005854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).