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

C25H43NO3 — CID 21038530

IUPAC5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(CC)CC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO3/c1-4-7-8-12-21(27)14-15-22-23-17-19(16-20(23)18-24(22)28)11-9-10-13-25(29)26(5-2)6-3/h14-16,20-24,27-28H,4-13,17-18H2,1-3H3/b15-14+/t20-,21-,22+,23-,24+/m0/s1
InChIKeyZBBIQJSFNAFOCZ-CDURELCISA-N
MW405.62 g/mol
LogP4.86
Rot. Bonds13

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

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide (PubChem CID 21038530) has the molecular formula C25H43NO3 and a molecular weight of 405.62 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
PubChem CID21038530
Molecular FormulaC25H43NO3
Molecular Weight405.62 g/mol
Exact Mass405.32
IUPAC Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(CC)CC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO3/c1-4-7-8-12-21(27)14-15-22-23-17-19(16-20(23)18-24(22)28)11-9-10-13-25(29)26(5-2)6-3/h14-16,20-24,27-28H,4-13,17-18H2,1-3H3/b15-14+/t20-,21-,22+,23-,24+/m0/s1
InChIKeyZBBIQJSFNAFOCZ-CDURELCISA-N
XLogP4.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.62
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)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide?
The IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide (CID 21038530) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide.
What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide?
The canonical SMILES for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(CC)CC)=C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide?
The InChIKey is ZBBIQJSFNAFOCZ-CDURELCISA-N. The full InChI is InChI=1S/C25H43NO3/c1-4-7-8-12-21(27)14-15-22-23-17-19(16-20(23)18-24(22)28)11-9-10-13-25(29)26(5-2)6-3/h14-16,20-24,27-28H,4-13,17-18H2,1-3H3/b15-14+/t20-,21-,22+,23-,24+/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide?
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide has a molecular weight of 405.62 g/mol, XLogP of 4.86, 13 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)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide is sourced from PubChem (CID 21038530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).