[(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate

C93H180O8 — CID 132542132

About [(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate

[(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate (PubChem CID 132542132) has the molecular formula C93H180O8 and a molecular weight of 1426.45 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate
• PubChem CID: 132542132
• Molecular Formula: C93H180O8
• Molecular Weight: 1426.45 g/mol
• Exact Mass: 1425.37
• IUPAC Name: [(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC[C@H]1O[C@H](OC)[C@@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C93H180O8/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-34-41-47-53-59-65-71-77-85(92(98)100-81-89-90(96)91(97)93(99-5)101-89)88(95)79-73-67-61-55-49-43-37-36-40-46-52-58-64-70-76-84-80-86(84)82(3)74-68-62-56-50-44-38-33-30-31-35-42-48-54-60-66-72-78-87(94)83(4)75-69-63-57-51-45-39-32-23-21-19-17-15-13-11-9-7-2/h82-86,88-91,93,95-97H,6-81H2,1-5H3/t82-,83?,84-,85+,86+,88+,89+,90+,91-,93-/m0/s1
• InChIKey: SRYGIFJRCHGVQX-YBMSNXLHSA-N
• XLogP: 28.98
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 83
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1426.45
LogP ≤ 5	28.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate?

The IUPAC name of [(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate (CID 132542132) is [(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate.

What is the SMILES notation for [(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate?

The canonical SMILES for [(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC[C@H]1O[C@H](OC)[C@@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate?

The InChIKey is SRYGIFJRCHGVQX-YBMSNXLHSA-N. The full InChI is InChI=1S/C93H180O8/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-34-41-47-53-59-65-71-77-85(92(98)100-81-89-90(96)91(97)93(99-5)101-89)88(95)79-73-67-61-55-49-43-37-36-40-46-52-58-64-70-76-84-80-86(84)82(3)74-68-62-56-50-44-38-33-30-31-35-42-48-54-60-66-72-78-87(94)83(4)75-69-63-57-51-45-39-32-23-21-19-17-15-13-11-9-7-2/h82-86,88-91,93,95-97H,6-81H2,1-5H3/t82-,83?,84-,85+,86+,88+,89+,90+,91-,93-/m0/s1.

What are the key properties of [(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate?

[(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate has a molecular weight of 1426.45 g/mol, XLogP of 28.98, 83 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate is sourced from PubChem (CID 132542132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).