[(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylnonadecanoate

C44H81O13P — CID 156975277

About [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylnonadecanoate

[(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylnonadecanoate (PubChem CID 156975277) has the molecular formula C44H81O13P and a molecular weight of 849.09 g/mol. Its IUPAC name is [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylnonadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylnonadecanoate
• PubChem CID: 156975277
• Molecular Formula: C44H81O13P
• Molecular Weight: 849.09 g/mol
• Exact Mass: 848.54
• IUPAC Name: [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylnonadecanoate
• SMILES: CCCCC[C@@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C44H81O13P/c1-4-5-18-24-36(46)28-29-40-39(41(48)30-42(40)49)25-21-22-26-43(50)54-33-38(34-56-58(52,53)55-32-37(47)31-45)57-44(51)27-20-17-15-13-11-9-7-6-8-10-12-14-16-19-23-35(2)3/h21-22,28-29,35-42,45-49H,4-20,23-27,30-34H2,1-3H3,(H,52,53)/b22-21-,29-28+/t36-,37+,38-,39+,40-,41+,42-/m1/s1
• InChIKey: GSDHNQXREOBHAE-CJHQDYKESA-N
• XLogP: 8.02
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	849.09
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylnonadecanoate?

The IUPAC name of [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylnonadecanoate (CID 156975277) is [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylnonadecanoate.

What is the SMILES notation for [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylnonadecanoate?

The canonical SMILES for [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylnonadecanoate is CCCCC[C@@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylnonadecanoate?

The InChIKey is GSDHNQXREOBHAE-CJHQDYKESA-N. The full InChI is InChI=1S/C44H81O13P/c1-4-5-18-24-36(46)28-29-40-39(41(48)30-42(40)49)25-21-22-26-43(50)54-33-38(34-56-58(52,53)55-32-37(47)31-45)57-44(51)27-20-17-15-13-11-9-7-6-8-10-12-14-16-19-23-35(2)3/h21-22,28-29,35-42,45-49H,4-20,23-27,30-34H2,1-3H3,(H,52,53)/b22-21-,29-28+/t36-,37+,38-,39+,40-,41+,42-/m1/s1.

What are the key properties of [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylnonadecanoate?

[(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylnonadecanoate has a molecular weight of 849.09 g/mol, XLogP of 8.02, 37 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] 18-methylnonadecanoate is sourced from PubChem (CID 156975277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).