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

C47H63NO11 — CID 146534792

About [4,5-bis(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-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(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-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 146534792) has the molecular formula C47H63NO11 and a molecular weight of 818.02 g/mol. Its IUPAC name is [4,5-bis(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-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(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-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: 146534792
• Molecular Formula: C47H63NO11
• Molecular Weight: 818.02 g/mol
• Exact Mass: 817.44
• IUPAC Name: [4,5-bis(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-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#CCC(C)(C)COC(=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)OCC(C)(C)CC#C
• InChI: InChI=1S/C47H63NO11/c1-8-25-46(4,5)31-57-44(53)55-29-35-28-48-33(3)43(39(35)30-56-45(54)58-32-47(6,7)26-9-2)59-42(52)20-16-11-10-15-19-37-38(41(51)27-40(37)50)24-23-36(49)22-21-34-17-13-12-14-18-34/h1-2,10,12-15,17-18,28,36-38,40-41,49-51H,11,16,19-27,29-32H2,3-7H3/b15-10-/t36-,37+,38+,40-,41+/m0/s1
• InChIKey: VNFYKBDBCMPBQX-AARBFMNJSA-N
• XLogP: 7.95
• TPSA: 170.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.02
LogP ≤ 5	7.95
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 [4,5-bis(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-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(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (CID 146534792) is [4,5-bis(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-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(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-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(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-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#CCC(C)(C)COC(=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)OCC(C)(C)CC#C.

What is the InChIKey of [4,5-bis(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-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 VNFYKBDBCMPBQX-AARBFMNJSA-N. The full InChI is InChI=1S/C47H63NO11/c1-8-25-46(4,5)31-57-44(53)55-29-35-28-48-33(3)43(39(35)30-56-45(54)58-32-47(6,7)26-9-2)59-42(52)20-16-11-10-15-19-37-38(41(51)27-40(37)50)24-23-36(49)22-21-34-17-13-12-14-18-34/h1-2,10,12-15,17-18,28,36-38,40-41,49-51H,11,16,19-27,29-32H2,3-7H3/b15-10-/t36-,37+,38+,40-,41+/m0/s1.

What are the key properties of [4,5-bis(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-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(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-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 818.02 g/mol, XLogP of 7.95, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-bis(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-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 146534792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).