[(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate

C35H62O8 — CID 157002783

About [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate

[(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate (PubChem CID 157002783) has the molecular formula C35H62O8 and a molecular weight of 610.87 g/mol. Its IUPAC name is [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate.

Molecular Properties

• Compound Name: [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate
• PubChem CID: 157002783
• Molecular Formula: C35H62O8
• Molecular Weight: 610.87 g/mol
• Exact Mass: 610.44
• IUPAC Name: [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C35H62O8/c1-3-5-7-8-9-10-11-12-17-21-34(40)42-26-29(37)27-43-35(41)22-18-14-13-16-20-30-31(33(39)25-32(30)38)24-23-28(36)19-15-6-4-2/h13,16,23-24,28-33,36-39H,3-12,14-15,17-22,25-27H2,1-2H3/b16-13+,24-23+/t28-,29-,30+,31+,32-,33+/m0/s1
• InChIKey: ZOGUDXWAGPMMOP-XFRXSVGWSA-N
• XLogP: 6.33
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.87
LogP ≤ 5	6.33
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)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate?

The IUPAC name of [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate (CID 157002783) is [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate.

What is the SMILES notation for [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate?

The canonical SMILES for [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C/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)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate?

The InChIKey is ZOGUDXWAGPMMOP-XFRXSVGWSA-N. The full InChI is InChI=1S/C35H62O8/c1-3-5-7-8-9-10-11-12-17-21-34(40)42-26-29(37)27-43-35(41)22-18-14-13-16-20-30-31(33(39)25-32(30)38)24-23-28(36)19-15-6-4-2/h13,16,23-24,28-33,36-39H,3-12,14-15,17-22,25-27H2,1-2H3/b16-13+,24-23+/t28-,29-,30+,31+,32-,33+/m0/s1.

What are the key properties of [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate?

[(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate has a molecular weight of 610.87 g/mol, XLogP of 6.33, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate is sourced from PubChem (CID 157002783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).