5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide

C32H49NO3 — CID 91409542

About 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide (PubChem CID 91409542) has the molecular formula C32H49NO3 and a molecular weight of 495.75 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide
• PubChem CID: 91409542
• Molecular Formula: C32H49NO3
• Molecular Weight: 495.75 g/mol
• Exact Mass: 495.37
• IUPAC Name: 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide
• SMILES: CCCCN(CCCC)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](C=C[C@H](O)Cc3cccc(C)c3)[C@H]2C1
• InChI: InChI=1S/C32H49NO3/c1-4-6-17-33(18-7-5-2)32(36)14-9-8-12-26-20-27-23-31(35)29(30(27)22-26)16-15-28(34)21-25-13-10-11-24(3)19-25/h10-11,13,15-16,19-20,27-31,34-35H,4-9,12,14,17-18,21-23H2,1-3H3/t27-,28-,29+,30-,31+/m0/s1
• InChIKey: ZFDDLTTVMJKOEA-XVEIJSAGSA-N
• XLogP: 6.39
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.75
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide?

The IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide (CID 91409542) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide.

What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide?

The canonical SMILES for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide is CCCCN(CCCC)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](C=C[C@H](O)Cc3cccc(C)c3)[C@H]2C1.

What is the InChIKey of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide?

The InChIKey is ZFDDLTTVMJKOEA-XVEIJSAGSA-N. The full InChI is InChI=1S/C32H49NO3/c1-4-6-17-33(18-7-5-2)32(36)14-9-8-12-26-20-27-23-31(35)29(30(27)22-26)16-15-28(34)21-25-13-10-11-24(3)19-25/h10-11,13,15-16,19-20,27-31,34-35H,4-9,12,14,17-18,21-23H2,1-3H3/t27-,28-,29+,30-,31+/m0/s1.

What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide?

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide has a molecular weight of 495.75 g/mol, XLogP of 6.39, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide is sourced from PubChem (CID 91409542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).