[(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate

C43H80O8 — CID 157008270

About [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate

[(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate (PubChem CID 157008270) has the molecular formula C43H80O8 and a molecular weight of 725.10 g/mol. Its IUPAC name is [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate.

Molecular Properties

• Compound Name: [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate
• PubChem CID: 157008270
• Molecular Formula: C43H80O8
• Molecular Weight: 725.10 g/mol
• Exact Mass: 724.59
• IUPAC Name: [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C43H80O8/c1-4-5-20-26-36(45)30-31-39-38(40(46)32-41(39)47)27-22-18-19-23-28-42(48)50-34-37(33-44)51-43(49)29-24-17-15-13-11-9-7-6-8-10-12-14-16-21-25-35(2)3/h30-31,35-41,44-47H,4-29,32-34H2,1-3H3/b31-30+/t36-,37-,38+,39+,40-,41+/m0/s1
• InChIKey: XGZNFMWUTOOYBU-MBIFNMKFSA-N
• XLogP: 9.53
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.10
LogP ≤ 5	9.53
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)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate?

The IUPAC name of [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate (CID 157008270) is [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate.

What is the SMILES notation for [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate?

The canonical SMILES for [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC(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]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate?

The InChIKey is XGZNFMWUTOOYBU-MBIFNMKFSA-N. The full InChI is InChI=1S/C43H80O8/c1-4-5-20-26-36(45)30-31-39-38(40(46)32-41(39)47)27-22-18-19-23-28-42(48)50-34-37(33-44)51-43(49)29-24-17-15-13-11-9-7-6-8-10-12-14-16-21-25-35(2)3/h30-31,35-41,44-47H,4-29,32-34H2,1-3H3/b31-30+/t36-,37-,38+,39+,40-,41+/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]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate?

[(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate has a molecular weight of 725.10 g/mol, XLogP of 9.53, 34 rotatable bonds, 4 hydrogen bond donors, and 8 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]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate is sourced from PubChem (CID 157008270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).