5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide

C29H51NO3 — CID 91443628

About 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide (PubChem CID 91443628) has the molecular formula C29H51NO3 and a molecular weight of 461.73 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide
• PubChem CID: 91443628
• Molecular Formula: C29H51NO3
• Molecular Weight: 461.73 g/mol
• Exact Mass: 461.39
• IUPAC Name: 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide
• SMILES: CCCC[C@H](C)C[C@H](O)C=C[C@@H]1[C@H]2CC(CCCCC(=O)N(CCC)CCC)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C29H51NO3/c1-5-8-11-22(4)18-25(31)14-15-26-27-20-23(19-24(27)21-28(26)32)12-9-10-13-29(33)30(16-6-2)17-7-3/h14-15,19,22,24-28,31-32H,5-13,16-18,20-21H2,1-4H3/t22-,24-,25+,26+,27-,28+/m0/s1
• InChIKey: RZCQMLAWWVHOCS-RPXGRCMXSA-N
• XLogP: 6.27
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.73
LogP ≤ 5	6.27
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-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide?

The IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide (CID 91443628) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide.

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

The canonical SMILES for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide is CCCC[C@H](C)C[C@H](O)C=C[C@@H]1[C@H]2CC(CCCCC(=O)N(CCC)CCC)=C[C@H]2C[C@H]1O.

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

The InChIKey is RZCQMLAWWVHOCS-RPXGRCMXSA-N. The full InChI is InChI=1S/C29H51NO3/c1-5-8-11-22(4)18-25(31)14-15-26-27-20-23(19-24(27)21-28(26)32)12-9-10-13-29(33)30(16-6-2)17-7-3/h14-15,19,22,24-28,31-32H,5-13,16-18,20-21H2,1-4H3/t22-,24-,25+,26+,27-,28+/m0/s1.

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

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide has a molecular weight of 461.73 g/mol, XLogP of 6.27, 16 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-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide is sourced from PubChem (CID 91443628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).