propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

C37H54O13 — CID 126705938

About propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (PubChem CID 126705938) has the molecular formula C37H54O13 and a molecular weight of 706.83 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• PubChem CID: 126705938
• Molecular Formula: C37H54O13
• Molecular Weight: 706.83 g/mol
• Exact Mass: 706.36
• IUPAC Name: propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• SMILES: CC(=O)O[C@H]1C[C@@H](OC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)O)[C@H](CC[C@@H](O)CCc2ccccc2)[C@H]1C/C=C\CCCC(=O)OC(C)C
• InChI: InChI=1S/C37H54O13/c1-23(2)45-34(41)17-13-8-7-12-16-30-31(21-20-29(40)19-18-28-14-10-9-11-15-28)33(22-32(30)48-26(5)38)50-37(44)47-25(4)35(42)46-24(3)36(43)49-27(6)39/h7,9-12,14-15,23-25,27,29-33,39-40H,8,13,16-22H2,1-6H3/b12-7-/t24?,25?,27?,29-,30+,31+,32-,33+/m0/s1
• InChIKey: BPSCIOGFFFGQPA-GRFGLFQESA-N
• XLogP: 5.12
• TPSA: 181.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.83
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (CID 126705938) is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is CC(=O)O[C@H]1C[C@@H](OC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)O)[C@H](CC[C@@H](O)CCc2ccccc2)[C@H]1C/C=C\CCCC(=O)OC(C)C.

What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The InChIKey is BPSCIOGFFFGQPA-GRFGLFQESA-N. The full InChI is InChI=1S/C37H54O13/c1-23(2)45-34(41)17-13-8-7-12-16-30-31(21-20-29(40)19-18-28-14-10-9-11-15-28)33(22-32(30)48-26(5)38)50-37(44)47-25(4)35(42)46-24(3)36(43)49-27(6)39/h7,9-12,14-15,23-25,27,29-33,39-40H,8,13,16-22H2,1-6H3/b12-7-/t24?,25?,27?,29-,30+,31+,32-,33+/m0/s1.

What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate has a molecular weight of 706.83 g/mol, XLogP of 5.12, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 126705938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).