[4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

C45H59NO9 — CID 146535285

About [4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

[4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (PubChem CID 146535285) has the molecular formula C45H59NO9 and a molecular weight of 757.96 g/mol. Its IUPAC name is [4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• PubChem CID: 146535285
• Molecular Formula: C45H59NO9
• Molecular Weight: 757.96 g/mol
• Exact Mass: 757.42
• IUPAC Name: [4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• SMILES: C#CC(C)(C)CC(=O)OCc1cnc(C)c(OC(=O)CCC/C=C\C[C@@H]2[C@@H](CC[C@@H](O)CCc3ccccc3)[C@H](O)C[C@@H]2O)c1COC(=O)CC(C)(C)C#C
• InChI: InChI=1S/C45H59NO9/c1-8-44(4,5)26-41(51)53-29-33-28-46-31(3)43(37(33)30-54-42(52)27-45(6,7)9-2)55-40(50)20-16-11-10-15-19-35-36(39(49)25-38(35)48)24-23-34(47)22-21-32-17-13-12-14-18-32/h1-2,10,12-15,17-18,28,34-36,38-39,47-49H,11,16,19-27,29-30H2,3-7H3/b15-10-/t34-,35+,36+,38-,39+/m0/s1
• InChIKey: IFQUCZKYACJAPG-ANLJWSNKSA-N
• XLogP: 6.73
• TPSA: 152.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.96
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The IUPAC name of [4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (CID 146535285) is [4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for [4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for [4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is C#CC(C)(C)CC(=O)OCc1cnc(C)c(OC(=O)CCC/C=C\C[C@@H]2[C@@H](CC[C@@H](O)CCc3ccccc3)[C@H](O)C[C@@H]2O)c1COC(=O)CC(C)(C)C#C.

What is the InChIKey of [4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The InChIKey is IFQUCZKYACJAPG-ANLJWSNKSA-N. The full InChI is InChI=1S/C45H59NO9/c1-8-44(4,5)26-41(51)53-29-33-28-46-31(3)43(37(33)30-54-42(52)27-45(6,7)9-2)55-40(50)20-16-11-10-15-19-35-36(39(49)25-38(35)48)24-23-34(47)22-21-32-17-13-12-14-18-32/h1-2,10,12-15,17-18,28,34-36,38-39,47-49H,11,16,19-27,29-30H2,3-7H3/b15-10-/t34-,35+,36+,38-,39+/m0/s1.

What are the key properties of [4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

[4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate has a molecular weight of 757.96 g/mol, XLogP of 6.73, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 146535285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).