methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate

C89H174O5 — CID 87200683

About methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate

methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate (PubChem CID 87200683) has the molecular formula C89H174O5 and a molecular weight of 1324.37 g/mol. Its IUPAC name is methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate.

Molecular Properties

• Compound Name: methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate
• PubChem CID: 87200683
• Molecular Formula: C89H174O5
• Molecular Weight: 1324.37 g/mol
• Exact Mass: 1323.34
• IUPAC Name: methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC)[C@@H](CCCCCCCCCCCCCCC(CC)[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)OC(C)=O
• InChI: InChI=1S/C89H174O5/c1-7-10-12-14-16-18-20-22-24-26-27-28-29-30-31-36-40-47-53-59-65-71-77-85(89(92)93-6)88(94-82(5)90)79-73-67-61-55-49-43-42-45-51-57-63-69-75-83(9-3)86-80-84(86)76-70-64-58-52-46-39-35-32-33-37-41-48-54-60-66-72-78-87(91)81(4)74-68-62-56-50-44-38-34-25-23-21-19-17-15-13-11-8-2/h81,83-88,91H,7-80H2,1-6H3/t81-,83?,84-,85?,86-,87-,88+/m0/s1
• InChIKey: YKDKCNHJQNQFCS-DJWORWOTSA-N
• XLogP: 30.49
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 80
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1324.37
LogP ≤ 5	30.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate?

The IUPAC name of methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate (CID 87200683) is methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate.

What is the SMILES notation for methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate?

The canonical SMILES for methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC)[C@@H](CCCCCCCCCCCCCCC(CC)[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)OC(C)=O.

What is the InChIKey of methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate?

The InChIKey is YKDKCNHJQNQFCS-DJWORWOTSA-N. The full InChI is InChI=1S/C89H174O5/c1-7-10-12-14-16-18-20-22-24-26-27-28-29-30-31-36-40-47-53-59-65-71-77-85(89(92)93-6)88(94-82(5)90)79-73-67-61-55-49-43-42-45-51-57-63-69-75-83(9-3)86-80-84(86)76-70-64-58-52-46-39-35-32-33-37-41-48-54-60-66-72-78-87(91)81(4)74-68-62-56-50-44-38-34-25-23-21-19-17-15-13-11-8-2/h81,83-88,91H,7-80H2,1-6H3/t81-,83?,84-,85?,86-,87-,88+/m0/s1.

What are the key properties of methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate?

methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate has a molecular weight of 1324.37 g/mol, XLogP of 30.49, 80 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate is sourced from PubChem (CID 87200683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).