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

C27H45NO3 — CID 91289190

About 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-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-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one (PubChem CID 91289190) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-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-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one
• PubChem CID: 91289190
• Molecular Formula: C27H45NO3
• Molecular Weight: 431.66 g/mol
• Exact Mass: 431.34
• IUPAC Name: 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one
• SMILES: CCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CCCCCC(=O)N3CCCC3)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C27H45NO3/c1-3-4-14-27(2,31)15-10-12-23-24-19-21(18-22(24)20-25(23)29)11-6-5-7-13-26(30)28-16-8-9-17-28/h10,12,18,22-25,29,31H,3-9,11,13-17,19-20H2,1-2H3/t22-,23+,24-,25+,27-/m0/s1
• InChIKey: YDURNSDYTBNMDK-OPTOMFAQSA-N
• XLogP: 5.39
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.66
LogP ≤ 5	5.39
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 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-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-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one (CID 91289190) is 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-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-[(4S)-4-hydroxy-4-methyloct-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-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one is CCCC[C@](C)(O)CC=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-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one?

The InChIKey is YDURNSDYTBNMDK-OPTOMFAQSA-N. The full InChI is InChI=1S/C27H45NO3/c1-3-4-14-27(2,31)15-10-12-23-24-19-21(18-22(24)20-25(23)29)11-6-5-7-13-26(30)28-16-8-9-17-28/h10,12,18,22-25,29,31H,3-9,11,13-17,19-20H2,1-2H3/t22-,23+,24-,25+,27-/m0/s1.

What are the key properties of 6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-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-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one has a molecular weight of 431.66 g/mol, XLogP of 5.39, 12 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-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one is sourced from PubChem (CID 91289190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).