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

C40H73O11P — CID 156970385

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

[(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 14-methylhexadecanoate (PubChem CID 156970385) has the molecular formula C40H73O11P and a molecular weight of 760.99 g/mol. Its IUPAC name is [(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 14-methylhexadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 14-methylhexadecanoate
• PubChem CID: 156970385
• Molecular Formula: C40H73O11P
• Molecular Weight: 760.99 g/mol
• Exact Mass: 760.49
• IUPAC Name: [(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 14-methylhexadecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COP(=O)(O)O)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C40H73O11P/c1-4-6-17-23-33(41)27-28-36-35(37(42)29-38(36)43)24-19-15-16-21-26-40(45)51-34(31-50-52(46,47)48)30-49-39(44)25-20-14-12-10-8-7-9-11-13-18-22-32(3)5-2/h15,19,27-28,32-38,41-43H,4-14,16-18,20-26,29-31H2,1-3H3,(H2,46,47,48)/b19-15+,28-27+/t32?,33-,34+,35+,36+,37-,38+/m0/s1
• InChIKey: INICUYIJXOEFDR-HYQWPZDBSA-N
• XLogP: 8.25
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.99
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 14-methylhexadecanoate (CID 156970385) is [(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 14-methylhexadecanoate.

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

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

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

The InChIKey is INICUYIJXOEFDR-HYQWPZDBSA-N. The full InChI is InChI=1S/C40H73O11P/c1-4-6-17-23-33(41)27-28-36-35(37(42)29-38(36)43)24-19-15-16-21-26-40(45)51-34(31-50-52(46,47)48)30-49-39(44)25-20-14-12-10-8-7-9-11-13-18-22-32(3)5-2/h15,19,27-28,32-38,41-43H,4-14,16-18,20-26,29-31H2,1-3H3,(H2,46,47,48)/b19-15+,28-27+/t32?,33-,34+,35+,36+,37-,38+/m0/s1.

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

[(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 14-methylhexadecanoate has a molecular weight of 760.99 g/mol, XLogP of 8.25, 32 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 14-methylhexadecanoate is sourced from PubChem (CID 156970385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).