6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylhexan-1-one

C29H49NO3 — CID 21039212

About 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylhexan-1-one

6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylhexan-1-one (PubChem CID 21039212) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylhexan-1-one.

Molecular Properties

• Compound Name: 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylhexan-1-one
• PubChem CID: 21039212
• Molecular Formula: C29H49NO3
• Molecular Weight: 459.72 g/mol
• Exact Mass: 459.37
• IUPAC Name: 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylhexan-1-one
• SMILES: CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCCC(=O)N3CCCCC3)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C29H49NO3/c1-3-4-11-22(2)18-25(31)14-15-26-27-20-23(19-24(27)21-28(26)32)12-7-5-8-13-29(33)30-16-9-6-10-17-30/h14-15,19,22,24-28,31-32H,3-13,16-18,20-21H2,1-2H3/b15-14+/t22-,24-,25+,26+,27-,28+/m0/s1
• InChIKey: PLHDHQVRUWPPGF-KNDRECKDSA-N
• XLogP: 6.03
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.72
LogP ≤ 5	6.03
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 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylhexan-1-one?

The IUPAC name of 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylhexan-1-one (CID 21039212) is 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylhexan-1-one.

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

The canonical SMILES for 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylhexan-1-one is CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCCC(=O)N3CCCCC3)=C[C@H]2C[C@H]1O.

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

The InChIKey is PLHDHQVRUWPPGF-KNDRECKDSA-N. The full InChI is InChI=1S/C29H49NO3/c1-3-4-11-22(2)18-25(31)14-15-26-27-20-23(19-24(27)21-28(26)32)12-7-5-8-13-29(33)30-16-9-6-10-17-30/h14-15,19,22,24-28,31-32H,3-13,16-18,20-21H2,1-2H3/b15-14+/t22-,24-,25+,26+,27-,28+/m0/s1.

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

6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylhexan-1-one has a molecular weight of 459.72 g/mol, XLogP of 6.03, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylhexan-1-one is sourced from PubChem (CID 21039212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).