[(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] 16-methylheptadecanoate

C41H74O9 — CID 157007720

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] 16-methylheptadecanoate

[(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] 16-methylheptadecanoate (PubChem CID 157007720) has the molecular formula C41H74O9 and a molecular weight of 711.03 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] 16-methylheptadecanoate.

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] 16-methylheptadecanoate
• PubChem CID: 157007720
• Molecular Formula: C41H74O9
• Molecular Weight: 711.03 g/mol
• Exact Mass: 710.53
• 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] 16-methylheptadecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C41H74O9/c1-4-5-16-22-33(43)26-27-36-37(39(46)29-38(36)45)28-34(44)23-19-20-24-40(47)49-31-35(30-42)50-41(48)25-18-15-13-11-9-7-6-8-10-12-14-17-21-32(2)3/h26-27,32-33,35-39,42-43,45-46H,4-25,28-31H2,1-3H3/b27-26+/t33-,35-,36+,37+,38+,39-/m0/s1
• InChIKey: YNYNVWVKUJLTRV-OMZYMPMCSA-N
• XLogP: 7.93
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.03
LogP ≤ 5	7.93
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] 16-methylheptadecanoate?

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] 16-methylheptadecanoate (CID 157007720) 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] 16-methylheptadecanoate.

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] 16-methylheptadecanoate?

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] 16-methylheptadecanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC(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] 16-methylheptadecanoate?

The InChIKey is YNYNVWVKUJLTRV-OMZYMPMCSA-N. The full InChI is InChI=1S/C41H74O9/c1-4-5-16-22-33(43)26-27-36-37(39(46)29-38(36)45)28-34(44)23-19-20-24-40(47)49-31-35(30-42)50-41(48)25-18-15-13-11-9-7-6-8-10-12-14-17-21-32(2)3/h26-27,32-33,35-39,42-43,45-46H,4-25,28-31H2,1-3H3/b27-26+/t33-,35-,36+,37+,38+,39-/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] 16-methylheptadecanoate?

[(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] 16-methylheptadecanoate has a molecular weight of 711.03 g/mol, XLogP of 7.93, 32 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] 16-methylheptadecanoate is sourced from PubChem (CID 157007720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).