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]-N,N-diethylpentanamide

C26H43NO3 — CID 21038531

IUPAC5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
SMILESCCN(CC)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@H]2C1
InChIInChI=1S/C26H43NO3/c1-3-27(4-2)26(30)13-9-8-10-19-16-21-18-25(29)22(23(21)17-19)14-15-24(28)20-11-6-5-7-12-20/h14-16,20-25,28-29H,3-13,17-18H2,1-2H3/b15-14+/t21-,22+,23-,24+,25+/m0/s1
InChIKeyKGPGEQLWNHUJFG-BWOPSUKQSA-N
MW417.63 g/mol
LogP4.86
Rot. Bonds10

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]-N,N-diethylpentanamide

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]-N,N-diethylpentanamide (PubChem CID 21038531) has the molecular formula C26H43NO3 and a molecular weight of 417.63 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]-N,N-diethylpentanamide.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
PubChem CID21038531
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name5-[(3aS,5R,6R,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
SMILESCCN(CC)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@H]2C1
InChIInChI=1S/C26H43NO3/c1-3-27(4-2)26(30)13-9-8-10-19-16-21-18-25(29)22(23(21)17-19)14-15-24(28)20-11-6-5-7-12-20/h14-16,20-25,28-29H,3-13,17-18H2,1-2H3/b15-14+/t21-,22+,23-,24+,25+/m0/s1
InChIKeyKGPGEQLWNHUJFG-BWOPSUKQSA-N
XLogP4.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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]-N,N-diethylpentanamide?
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]-N,N-diethylpentanamide (CID 21038531) 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]-N,N-diethylpentanamide.
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]-N,N-diethylpentanamide?
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]-N,N-diethylpentanamide is CCN(CC)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@H]2C1.
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]-N,N-diethylpentanamide?
The InChIKey is KGPGEQLWNHUJFG-BWOPSUKQSA-N. The full InChI is InChI=1S/C26H43NO3/c1-3-27(4-2)26(30)13-9-8-10-19-16-21-18-25(29)22(23(21)17-19)14-15-24(28)20-11-6-5-7-12-20/h14-16,20-25,28-29H,3-13,17-18H2,1-2H3/b15-14+/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]-N,N-diethylpentanamide?
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]-N,N-diethylpentanamide has a molecular weight of 417.63 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 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]-N,N-diethylpentanamide is sourced from PubChem (CID 21038531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).