5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one

C26H41NO4 — CID 21038444

About 5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one

5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one (PubChem CID 21038444) has the molecular formula C26H41NO4 and a molecular weight of 431.62 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one.

Molecular Properties

• Compound Name: 5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one
• PubChem CID: 21038444
• Molecular Formula: C26H41NO4
• Molecular Weight: 431.62 g/mol
• Exact Mass: 431.30
• IUPAC Name: 5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one
• SMILES: O=C(CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@H]2C1)N1CCOCC1
• InChI: InChI=1S/C26H41NO4/c28-24(20-7-2-1-3-8-20)11-10-22-23-17-19(16-21(23)18-25(22)29)6-4-5-9-26(30)27-12-14-31-15-13-27/h10-11,16,20-25,28-29H,1-9,12-15,17-18H2/b11-10+/t21-,22+,23-,24+,25+/m0/s1
• InChIKey: PGQWVMXASTVKPP-WRAICWPSSA-N
• XLogP: 3.85
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.62
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one?

The IUPAC name of 5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one (CID 21038444) is 5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one.

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

The canonical SMILES for 5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one is O=C(CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@H]2C1)N1CCOCC1.

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

The InChIKey is PGQWVMXASTVKPP-WRAICWPSSA-N. The full InChI is InChI=1S/C26H41NO4/c28-24(20-7-2-1-3-8-20)11-10-22-23-17-19(16-21(23)18-25(22)29)6-4-5-9-26(30)27-12-14-31-15-13-27/h10-11,16,20-25,28-29H,1-9,12-15,17-18H2/b11-10+/t21-,22+,23-,24+,25+/m0/s1.

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

5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one has a molecular weight of 431.62 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one is sourced from PubChem (CID 21038444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).