[(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 20-methylhenicosanoate

C45H82O9 — CID 157008550

About [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 20-methylhenicosanoate

[(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 20-methylhenicosanoate (PubChem CID 157008550) has the molecular formula C45H82O9 and a molecular weight of 767.14 g/mol. Its IUPAC name is [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 20-methylhenicosanoate
• PubChem CID: 157008550
• Molecular Formula: C45H82O9
• Molecular Weight: 767.14 g/mol
• Exact Mass: 766.60
• IUPAC Name: [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 20-methylhenicosanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C45H82O9/c1-4-5-20-26-37(47)30-31-40-41(43(50)33-42(40)49)32-38(48)27-23-24-28-44(51)53-35-39(34-46)54-45(52)29-22-19-17-15-13-11-9-7-6-8-10-12-14-16-18-21-25-36(2)3/h30-31,36-37,39-43,46-47,49-50H,4-29,32-35H2,1-3H3/b31-30+/t37-,39-,40+,41+,42+,43-/m0/s1
• InChIKey: SIOUMPIYOCXPQJ-PPIBGAKASA-N
• XLogP: 9.49
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.14
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 20-methylhenicosanoate?

The IUPAC name of [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 20-methylhenicosanoate (CID 157008550) is [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 20-methylhenicosanoate.

What is the SMILES notation for [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 20-methylhenicosanoate?

The canonical SMILES for [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 20-methylhenicosanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 20-methylhenicosanoate?

The InChIKey is SIOUMPIYOCXPQJ-PPIBGAKASA-N. The full InChI is InChI=1S/C45H82O9/c1-4-5-20-26-37(47)30-31-40-41(43(50)33-42(40)49)32-38(48)27-23-24-28-44(51)53-35-39(34-46)54-45(52)29-22-19-17-15-13-11-9-7-6-8-10-12-14-16-18-21-25-36(2)3/h30-31,36-37,39-43,46-47,49-50H,4-29,32-35H2,1-3H3/b31-30+/t37-,39-,40+,41+,42+,43-/m0/s1.

What are the key properties of [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 20-methylhenicosanoate?

[(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 20-methylhenicosanoate has a molecular weight of 767.14 g/mol, XLogP of 9.49, 36 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 20-methylhenicosanoate is sourced from PubChem (CID 157008550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).