[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate

C47H89O13P — CID 156974289

About [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate

[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate (PubChem CID 156974289) has the molecular formula C47H89O13P and a molecular weight of 893.19 g/mol. Its IUPAC name is [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate
• PubChem CID: 156974289
• Molecular Formula: C47H89O13P
• Molecular Weight: 893.19 g/mol
• Exact Mass: 892.60
• IUPAC Name: [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)CO)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C47H89O13P/c1-4-6-21-27-39(49)31-32-43-42(44(51)33-45(43)52)28-23-19-20-25-30-47(54)60-41(37-59-61(55,56)58-35-40(50)34-48)36-57-46(53)29-24-18-16-14-12-10-8-7-9-11-13-15-17-22-26-38(3)5-2/h31-32,38-45,48-52H,4-30,33-37H2,1-3H3,(H,55,56)/b32-31+/t38?,39-,40-,41+,42+,43+,44-,45+/m0/s1
• InChIKey: JFHRRJAMFGDHRV-BOTRQTDLSA-N
• XLogP: 9.41
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	893.19
LogP ≤ 5	9.41
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)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate?

The IUPAC name of [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate (CID 156974289) is [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate.

What is the SMILES notation for [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate?

The canonical SMILES for [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)CO)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate?

The InChIKey is JFHRRJAMFGDHRV-BOTRQTDLSA-N. The full InChI is InChI=1S/C47H89O13P/c1-4-6-21-27-39(49)31-32-43-42(44(51)33-45(43)52)28-23-19-20-25-30-47(54)60-41(37-59-61(55,56)58-35-40(50)34-48)36-57-46(53)29-24-18-16-14-12-10-8-7-9-11-13-15-17-22-26-38(3)5-2/h31-32,38-45,48-52H,4-30,33-37H2,1-3H3,(H,55,56)/b32-31+/t38?,39-,40-,41+,42+,43+,44-,45+/m0/s1.

What are the key properties of [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate?

[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate has a molecular weight of 893.19 g/mol, XLogP of 9.41, 41 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate is sourced from PubChem (CID 156974289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).