2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide

C26H40FNO4 — CID 166119050

About 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide

2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide (PubChem CID 166119050) has the molecular formula C26H40FNO4 and a molecular weight of 449.61 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide
• PubChem CID: 166119050
• Molecular Formula: C26H40FNO4
• Molecular Weight: 449.61 g/mol
• Exact Mass: 449.29
• IUPAC Name: 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide
• SMILES: CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NCCCF)c3C[C@H]2C[C@H]1O
• InChI: InChI=1S/C26H40FNO4/c1-2-3-4-8-20(29)10-11-21-22-14-18-7-5-9-25(23(18)15-19(22)16-24(21)30)32-17-26(31)28-13-6-12-27/h5,7,9,19-22,24,29-30H,2-4,6,8,10-17H2,1H3,(H,28,31)/t19-,20-,21+,22-,24+/m0/s1
• InChIKey: RNZRQDKNKBONLF-QMDPOKHVSA-N
• XLogP: 3.97
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.61
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide?

The IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide (CID 166119050) is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide.

What is the SMILES notation for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide?

The canonical SMILES for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide is CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NCCCF)c3C[C@H]2C[C@H]1O.

What is the InChIKey of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide?

The InChIKey is RNZRQDKNKBONLF-QMDPOKHVSA-N. The full InChI is InChI=1S/C26H40FNO4/c1-2-3-4-8-20(29)10-11-21-22-14-18-7-5-9-25(23(18)15-19(22)16-24(21)30)32-17-26(31)28-13-6-12-27/h5,7,9,19-22,24,29-30H,2-4,6,8,10-17H2,1H3,(H,28,31)/t19-,20-,21+,22-,24+/m0/s1.

What are the key properties of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide?

2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide has a molecular weight of 449.61 g/mol, XLogP of 3.97, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(3-fluoropropyl)acetamide is sourced from PubChem (CID 166119050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).