methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate

C90H174O5 — CID 102099429

About methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate

methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate (PubChem CID 102099429) has the molecular formula C90H174O5 and a molecular weight of 1336.38 g/mol. Its IUPAC name is methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate
• PubChem CID: 102099429
• Molecular Formula: C90H174O5
• Molecular Weight: 1336.38 g/mol
• Exact Mass: 1335.34
• IUPAC Name: methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@@H](CCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)OC(C)=O
• InChI: InChI=1S/C90H174O5/c1-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-35-42-48-54-60-66-72-78-86(90(93)94-6)89(95-84(5)91)80-74-68-62-56-50-44-38-37-41-47-53-59-65-71-77-85-81-87(85)82(3)75-69-63-57-51-45-39-34-31-32-36-43-49-55-61-67-73-79-88(92)83(4)76-70-64-58-52-46-40-33-24-22-20-18-16-14-12-10-8-2/h82-83,85-87,89H,7-81H2,1-6H3/t82-,83?,85-,86+,87+,89+/m0/s1
• InChIKey: YWSHTTZENLVECY-XDQXAGJHSA-N
• XLogP: 31.09
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 81
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1336.38
LogP ≤ 5	31.09
H-Bond Donors ≤ 5	0
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 (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate?

The IUPAC name of methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate (CID 102099429) is methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate.

What is the SMILES notation for methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate?

The canonical SMILES for methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@@H](CCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)OC(C)=O.

What is the InChIKey of methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate?

The InChIKey is YWSHTTZENLVECY-XDQXAGJHSA-N. The full InChI is InChI=1S/C90H174O5/c1-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-35-42-48-54-60-66-72-78-86(90(93)94-6)89(95-84(5)91)80-74-68-62-56-50-44-38-37-41-47-53-59-65-71-77-85-81-87(85)82(3)75-69-63-57-51-45-39-34-31-32-36-43-49-55-61-67-73-79-88(92)83(4)76-70-64-58-52-46-40-33-24-22-20-18-16-14-12-10-8-2/h82-83,85-87,89H,7-81H2,1-6H3/t82-,83?,85-,86+,87+,89+/m0/s1.

What are the key properties of methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate?

methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate has a molecular weight of 1336.38 g/mol, XLogP of 31.09, 81 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate is sourced from PubChem (CID 102099429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).