[(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] dodecanoate

C35H62O9 — CID 157002777

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] dodecanoate

[(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] dodecanoate (PubChem CID 157002777) has the molecular formula C35H62O9 and a molecular weight of 626.87 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] dodecanoate.

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] dodecanoate
• PubChem CID: 157002777
• Molecular Formula: C35H62O9
• Molecular Weight: 626.87 g/mol
• Exact Mass: 626.44
• 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] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C35H62O9/c1-3-5-7-8-9-10-11-12-14-20-35(42)44-29(25-36)26-43-34(41)19-16-15-18-28(38)23-31-30(32(39)24-33(31)40)22-21-27(37)17-13-6-4-2/h21-22,27,29-33,36-37,39-40H,3-20,23-26H2,1-2H3/b22-21+/t27-,29-,30+,31+,32+,33-/m0/s1
• InChIKey: ZPPPDZRDPDRZNM-OVQCJWKWSA-N
• XLogP: 5.73
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.87
LogP ≤ 5	5.73
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] dodecanoate?

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] dodecanoate (CID 157002777) 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] dodecanoate.

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] dodecanoate?

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] dodecanoate is CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[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] dodecanoate?

The InChIKey is ZPPPDZRDPDRZNM-OVQCJWKWSA-N. The full InChI is InChI=1S/C35H62O9/c1-3-5-7-8-9-10-11-12-14-20-35(42)44-29(25-36)26-43-34(41)19-16-15-18-28(38)23-31-30(32(39)24-33(31)40)22-21-27(37)17-13-6-4-2/h21-22,27,29-33,36-37,39-40H,3-20,23-26H2,1-2H3/b22-21+/t27-,29-,30+,31+,32+,33-/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] dodecanoate?

[(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] dodecanoate has a molecular weight of 626.87 g/mol, XLogP of 5.73, 27 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] dodecanoate is sourced from PubChem (CID 157002777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).