[(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] 20-methylhenicosanoate

C45H82O8 — CID 157008553

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] 20-methylhenicosanoate

[(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] 20-methylhenicosanoate (PubChem CID 157008553) has the molecular formula C45H82O8 and a molecular weight of 751.14 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] 20-methylhenicosanoate.

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] 20-methylhenicosanoate
• PubChem CID: 157008553
• Molecular Formula: C45H82O8
• Molecular Weight: 751.14 g/mol
• Exact Mass: 750.60
• 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] 20-methylhenicosanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C45H82O8/c1-4-5-22-28-38(47)32-33-41-40(42(48)34-43(41)49)29-24-20-21-26-31-45(51)53-39(35-46)36-52-44(50)30-25-19-17-15-13-11-9-7-6-8-10-12-14-16-18-23-27-37(2)3/h20,24,32-33,37-43,46-49H,4-19,21-23,25-31,34-36H2,1-3H3/b24-20+,33-32+/t38-,39-,40+,41+,42-,43+/m0/s1
• InChIKey: AIKDQHSTQZTBFZ-UERKELEJSA-N
• XLogP: 10.08
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.14
LogP ≤ 5	10.08
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] 20-methylhenicosanoate?

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] 20-methylhenicosanoate (CID 157008553) 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] 20-methylhenicosanoate.

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] 20-methylhenicosanoate?

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] 20-methylhenicosanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)[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] 20-methylhenicosanoate?

The InChIKey is AIKDQHSTQZTBFZ-UERKELEJSA-N. The full InChI is InChI=1S/C45H82O8/c1-4-5-22-28-38(47)32-33-41-40(42(48)34-43(41)49)29-24-20-21-26-31-45(51)53-39(35-46)36-52-44(50)30-25-19-17-15-13-11-9-7-6-8-10-12-14-16-18-23-27-37(2)3/h20,24,32-33,37-43,46-49H,4-19,21-23,25-31,34-36H2,1-3H3/b24-20+,33-32+/t38-,39-,40+,41+,42-,43+/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] 20-methylhenicosanoate?

[(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] 20-methylhenicosanoate has a molecular weight of 751.14 g/mol, XLogP of 10.08, 35 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] 20-methylhenicosanoate is sourced from PubChem (CID 157008553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).