propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate

C124H184O23 — CID 162018708

About propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate (PubChem CID 162018708) has the molecular formula C124H184O23 and a molecular weight of 2042.81 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate
• PubChem CID: 162018708
• Molecular Formula: C124H184O23
• Molecular Weight: 2042.81 g/mol
• Exact Mass: 2041.32
• IUPAC Name: propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate
• SMILES: CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@H](CCc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@@H]1O.CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C=C[C@@H]1CC[C@@H](O)CCc1ccccc1.CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1.CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@H](OC2CCCCO2)[C@@H]1CC[C@H](CCc1ccccc1)OC1CCCCO1
• InChI: InChI=1S/C36H56O7.C36H54O7.C26H38O5.C26H36O4/c2*1-27(2)41-34(38)17-9-4-3-8-16-30-31(33(26-32(30)37)43-36-19-11-13-25-40-36)23-22-29(42-35-18-10-12-24-39-35)21-20-28-14-6-5-7-15-28;1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20;1-20(2)30-26(29)13-9-4-3-8-12-24-22(16-19-25(24)28)15-18-23(27)17-14-21-10-6-5-7-11-21/h3,5-8,14-15,27,29-33,35-37H,4,9-13,16-26H2,1-2H3;3,5-8,14-15,27,29-31,33,35-36H,4,9-13,16-26H2,1-2H3;3,5-8,10-11,19,21-23,25,27,29H,4,9,12-18H2,1-2H3;3,5-8,10-11,16,19-20,22-24,27H,4,9,12-15,17-18H2,1-2H3/b4*8-3-/t29-,30+,31+,32-,33-,35?,36?;29-,30+,31+,33-,35?,36?;21-,22+,23+,25+;22-,23-,24+/m0000/s1
• InChIKey: YULRWNDHPWMQML-DMXGNYRLSA-N
• XLogP: 24.38
• TPSA: 311.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 60
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2042.81
LogP ≤ 5	24.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate?

The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate (CID 162018708) is propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate.

What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate?

The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@H](CCc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@@H]1O.CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C=C[C@@H]1CC[C@@H](O)CCc1ccccc1.CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1.CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@H](OC2CCCCO2)[C@@H]1CC[C@H](CCc1ccccc1)OC1CCCCO1.

What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate?

The InChIKey is YULRWNDHPWMQML-DMXGNYRLSA-N. The full InChI is InChI=1S/C36H56O7.C36H54O7.C26H38O5.C26H36O4/c2*1-27(2)41-34(38)17-9-4-3-8-16-30-31(33(26-32(30)37)43-36-19-11-13-25-40-36)23-22-29(42-35-18-10-12-24-39-35)21-20-28-14-6-5-7-15-28;1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20;1-20(2)30-26(29)13-9-4-3-8-12-24-22(16-19-25(24)28)15-18-23(27)17-14-21-10-6-5-7-11-21/h3,5-8,14-15,27,29-33,35-37H,4,9-13,16-26H2,1-2H3;3,5-8,14-15,27,29-31,33,35-36H,4,9-13,16-26H2,1-2H3;3,5-8,10-11,19,21-23,25,27,29H,4,9,12-18H2,1-2H3;3,5-8,10-11,16,19-20,22-24,27H,4,9,12-15,17-18H2,1-2H3/b4*8-3-/t29-,30+,31+,32-,33-,35?,36?;29-,30+,31+,33-,35?,36?;21-,22+,23+,25+;22-,23-,24+/m0000/s1.

What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate?

propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 2042.81 g/mol, XLogP of 24.38, 60 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S)-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3S)-3-(oxan-2-yloxy)-2-[(3R)-3-(oxan-2-yloxy)-5-phenylpentyl]-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 162018708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).