(2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid

C78H152O3 — CID 91972226

About (2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid

(2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid (PubChem CID 91972226) has the molecular formula C78H152O3 and a molecular weight of 1138.07 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid
• PubChem CID: 91972226
• Molecular Formula: C78H152O3
• Molecular Weight: 1138.07 g/mol
• Exact Mass: 1137.17
• IUPAC Name: (2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-30-34-38-42-50-56-62-68-76(78(80)81)77(79)69-63-57-51-43-39-35-31-27-29-33-37-41-47-53-59-65-73-71-75(73)67-61-55-49-45-44-48-54-60-66-74-70-72(74)64-58-52-46-40-36-32-28-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72?,73?,74?,75?,76-,77-/m1/s1
• InChIKey: SGNXLXQTJMIGBW-VKIFZDACSA-N
• XLogP: 27.50
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 71
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.07
LogP ≤ 5	27.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid?

The IUPAC name of (2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid (CID 91972226) is (2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid.

What is the SMILES notation for (2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid?

The canonical SMILES for (2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid is CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC.

What is the InChIKey of (2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid?

The InChIKey is SGNXLXQTJMIGBW-VKIFZDACSA-N. The full InChI is InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-30-34-38-42-50-56-62-68-76(78(80)81)77(79)69-63-57-51-43-39-35-31-27-29-33-37-41-47-53-59-65-73-71-75(73)67-61-55-49-45-44-48-54-60-66-74-70-72(74)64-58-52-46-40-36-32-28-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72?,73?,74?,75?,76-,77-/m1/s1.

What are the key properties of (2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid?

(2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid has a molecular weight of 1138.07 g/mol, XLogP of 27.50, 71 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid is sourced from PubChem (CID 91972226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).