[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate

C49H67NO11 — CID 157067105

About [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate

[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate (PubChem CID 157067105) has the molecular formula C49H67NO11 and a molecular weight of 846.07 g/mol. Its IUPAC name is [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate.

Molecular Properties

• Compound Name: [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate
• PubChem CID: 157067105
• Molecular Formula: C49H67NO11
• Molecular Weight: 846.07 g/mol
• Exact Mass: 845.47
• IUPAC Name: [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate
• SMILES: C#CC(C)(C)C(C)(OC)C(=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)C(C)(OC)C(C)(C)C#C
• InChI: InChI=1S/C49H67NO11/c1-12-46(4,5)48(8,57-10)44(55)59-31-35-30-50-33(3)43(39(35)32-60-45(56)49(9,58-11)47(6,7)13-2)61-42(54)24-20-15-14-19-23-37-38(41(53)29-40(37)52)28-27-36(51)26-25-34-21-17-16-18-22-34/h1-2,14,16-19,21-22,30,36-38,40-41,51-53H,15,20,23-29,31-32H2,3-11H3/b19-14-/t36-,37+,38+,40-,41+,48?,49?/m0/s1
• InChIKey: ABZUVYFGTCOYGV-TZTUFUOGSA-N
• XLogP: 6.76
• TPSA: 170.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.07
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate?

The IUPAC name of [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate (CID 157067105) is [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate.

What is the SMILES notation for [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate?

The canonical SMILES for [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate is C#CC(C)(C)C(C)(OC)C(=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)C(C)(OC)C(C)(C)C#C.

What is the InChIKey of [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate?

The InChIKey is ABZUVYFGTCOYGV-TZTUFUOGSA-N. The full InChI is InChI=1S/C49H67NO11/c1-12-46(4,5)48(8,57-10)44(55)59-31-35-30-50-33(3)43(39(35)32-60-45(56)49(9,58-11)47(6,7)13-2)61-42(54)24-20-15-14-19-23-37-38(41(53)29-40(37)52)28-27-36(51)26-25-34-21-17-16-18-22-34/h1-2,14,16-19,21-22,30,36-38,40-41,51-53H,15,20,23-29,31-32H2,3-11H3/b19-14-/t36-,37+,38+,40-,41+,48?,49?/m0/s1.

What are the key properties of [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate?

[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate has a molecular weight of 846.07 g/mol, XLogP of 6.76, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate is sourced from PubChem (CID 157067105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).