5-[(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]-N-benzylpentanamide

C30H45NO3 — CID 21038501

About 5-[(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]-N-benzylpentanamide

5-[(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]-N-benzylpentanamide (PubChem CID 21038501) has the molecular formula C30H45NO3 and a molecular weight of 467.69 g/mol. Its IUPAC name is 5-[(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]-N-benzylpentanamide.

Molecular Properties

• Compound Name: 5-[(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]-N-benzylpentanamide
• PubChem CID: 21038501
• Molecular Formula: C30H45NO3
• Molecular Weight: 467.69 g/mol
• Exact Mass: 467.34
• IUPAC Name: 5-[(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]-N-benzylpentanamide
• SMILES: CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCc3ccccc3)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C30H45NO3/c1-3-4-10-22(2)17-26(32)15-16-27-28-19-24(18-25(28)20-29(27)33)13-8-9-14-30(34)31-21-23-11-6-5-7-12-23/h5-7,11-12,15-16,18,22,25-29,32-33H,3-4,8-10,13-14,17,19-21H2,1-2H3,(H,31,34)/b16-15+/t22-,25-,26+,27+,28-,29+/m0/s1
• InChIKey: LYIVAJNFKSLIFB-ZTRUAMDVSA-N
• XLogP: 5.94
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.69
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
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-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-benzylpentanamide?

The IUPAC name of 5-[(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]-N-benzylpentanamide (CID 21038501) is 5-[(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]-N-benzylpentanamide.

What is the SMILES notation for 5-[(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]-N-benzylpentanamide?

The canonical SMILES for 5-[(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]-N-benzylpentanamide is CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCc3ccccc3)=C[C@H]2C[C@H]1O.

What is the InChIKey of 5-[(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]-N-benzylpentanamide?

The InChIKey is LYIVAJNFKSLIFB-ZTRUAMDVSA-N. The full InChI is InChI=1S/C30H45NO3/c1-3-4-10-22(2)17-26(32)15-16-27-28-19-24(18-25(28)20-29(27)33)13-8-9-14-30(34)31-21-23-11-6-5-7-12-23/h5-7,11-12,15-16,18,22,25-29,32-33H,3-4,8-10,13-14,17,19-21H2,1-2H3,(H,31,34)/b16-15+/t22-,25-,26+,27+,28-,29+/m0/s1.

What are the key properties of 5-[(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]-N-benzylpentanamide?

5-[(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]-N-benzylpentanamide has a molecular weight of 467.69 g/mol, XLogP of 5.94, 14 rotatable bonds, 3 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-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-benzylpentanamide is sourced from PubChem (CID 21038501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).