5-[(3aS,5R,6R,6aS)-6-[(E)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide

C27H47NO3 — CID 21038601

IUPAC5-[(3aS,5R,6R,6aS)-6-[(E)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCCCCC(O)(C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O)CCCC
InChIInChI=1S/C27H47NO3/c1-5-7-15-27(31,16-8-6-2)17-11-13-23-24-19-21(18-22(24)20-25(23)29)12-9-10-14-26(30)28(3)4/h11,13,18,22-25,29,31H,5-10,12,14-17,19-20H2,1-4H3/b13-11+/t22-,23+,24-,25+/m0/s1
InChIKeyFOWYLCXLHRXKPZ-AQYSRIDTSA-N
MW433.68 g/mol
LogP5.64
Rot. Bonds14

About 5-[(3aS,5R,6R,6aS)-6-[(E)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide

5-[(3aS,5R,6R,6aS)-6-[(E)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (PubChem CID 21038601) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-6-[(E)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-6-[(E)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
PubChem CID21038601
Molecular FormulaC27H47NO3
Molecular Weight433.68 g/mol
Exact Mass433.36
IUPAC Name5-[(3aS,5R,6R,6aS)-6-[(E)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCCCCC(O)(C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O)CCCC
InChIInChI=1S/C27H47NO3/c1-5-7-15-27(31,16-8-6-2)17-11-13-23-24-19-21(18-22(24)20-25(23)29)12-9-10-14-26(30)28(3)4/h11,13,18,22-25,29,31H,5-10,12,14-17,19-20H2,1-4H3/b13-11+/t22-,23+,24-,25+/m0/s1
InChIKeyFOWYLCXLHRXKPZ-AQYSRIDTSA-N
XLogP5.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 55.64
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)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The IUPAC name of 5-[(3aS,5R,6R,6aS)-6-[(E)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (CID 21038601) is 5-[(3aS,5R,6R,6aS)-6-[(E)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.
What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-6-[(E)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The canonical SMILES for 5-[(3aS,5R,6R,6aS)-6-[(E)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is CCCCC(O)(C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O)CCCC.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-6-[(E)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The InChIKey is FOWYLCXLHRXKPZ-AQYSRIDTSA-N. The full InChI is InChI=1S/C27H47NO3/c1-5-7-15-27(31,16-8-6-2)17-11-13-23-24-19-21(18-22(24)20-25(23)29)12-9-10-14-26(30)28(3)4/h11,13,18,22-25,29,31H,5-10,12,14-17,19-20H2,1-4H3/b13-11+/t22-,23+,24-,25+/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-6-[(E)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
5-[(3aS,5R,6R,6aS)-6-[(E)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide has a molecular weight of 433.68 g/mol, XLogP of 5.64, 14 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)-4-butyl-4-hydroxyoct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is sourced from PubChem (CID 21038601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).