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

C28H47NO3 — CID 91411122

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

6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one (PubChem CID 91411122) has the molecular formula C28H47NO3 and a molecular weight of 445.69 g/mol. Its IUPAC name is 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one.

Molecular Properties

• Compound Name: 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one
• PubChem CID: 91411122
• Molecular Formula: C28H47NO3
• Molecular Weight: 445.69 g/mol
• Exact Mass: 445.36
• IUPAC Name: 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one
• SMILES: CCCC[C@H](C)C[C@H](O)C=C[C@@H]1[C@H]2CC(CCCCCC(=O)N3CCCC3)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C28H47NO3/c1-3-4-10-21(2)17-24(30)13-14-25-26-19-22(18-23(26)20-27(25)31)11-6-5-7-12-28(32)29-15-8-9-16-29/h13-14,18,21,23-27,30-31H,3-12,15-17,19-20H2,1-2H3/t21-,23-,24+,25+,26-,27+/m0/s1
• InChIKey: JDXLRAUBHDPHSX-UBEUYVGOSA-N
• XLogP: 5.64
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.69
LogP ≤ 5	5.64
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-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one?

The IUPAC name of 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one (CID 91411122) is 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one.

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

The canonical SMILES for 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one is CCCC[C@H](C)C[C@H](O)C=C[C@@H]1[C@H]2CC(CCCCCC(=O)N3CCCC3)=C[C@H]2C[C@H]1O.

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

The InChIKey is JDXLRAUBHDPHSX-UBEUYVGOSA-N. The full InChI is InChI=1S/C28H47NO3/c1-3-4-10-21(2)17-24(30)13-14-25-26-19-22(18-23(26)20-27(25)31)11-6-5-7-12-28(32)29-15-8-9-16-29/h13-14,18,21,23-27,30-31H,3-12,15-17,19-20H2,1-2H3/t21-,23-,24+,25+,26-,27+/m0/s1.

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

6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one has a molecular weight of 445.69 g/mol, XLogP of 5.64, 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-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one is sourced from PubChem (CID 91411122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).