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

C23H41NO3 — CID 21037913

IUPAC5-[(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C[C@H](CCCCC(=O)N(C)C)C[C@H]2C[C@H]1O
InChIInChI=1S/C23H41NO3/c1-4-5-6-10-19(25)12-13-20-21-15-17(14-18(21)16-22(20)26)9-7-8-11-23(27)24(2)3/h12-13,17-22,25-26H,4-11,14-16H2,1-3H3/b13-12+/t17-,18+,19+,20-,21+,22-/m1/s1
InChIKeyAFNVSLFJOHPHLQ-LIAWMLIGSA-N
MW379.59 g/mol
LogP4.16
Rot. Bonds11

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

5-[(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,N-dimethylpentanamide (PubChem CID 21037913) has the molecular formula C23H41NO3 and a molecular weight of 379.59 g/mol. Its IUPAC name is 5-[(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,N-dimethylpentanamide.

Molecular Properties

Compound Name5-[(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,N-dimethylpentanamide
PubChem CID21037913
Molecular FormulaC23H41NO3
Molecular Weight379.59 g/mol
Exact Mass379.31
IUPAC Name5-[(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C[C@H](CCCCC(=O)N(C)C)C[C@H]2C[C@H]1O
InChIInChI=1S/C23H41NO3/c1-4-5-6-10-19(25)12-13-20-21-15-17(14-18(21)16-22(20)26)9-7-8-11-23(27)24(2)3/h12-13,17-22,25-26H,4-11,14-16H2,1-3H3/b13-12+/t17-,18+,19+,20-,21+,22-/m1/s1
InChIKeyAFNVSLFJOHPHLQ-LIAWMLIGSA-N
XLogP4.16
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 54.16
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-[(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,N-dimethylpentanamide?
The IUPAC name of 5-[(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,N-dimethylpentanamide (CID 21037913) is 5-[(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,N-dimethylpentanamide.
What is the SMILES notation for 5-[(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,N-dimethylpentanamide?
The canonical SMILES for 5-[(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,N-dimethylpentanamide is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C[C@H](CCCCC(=O)N(C)C)C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,N-dimethylpentanamide?
The InChIKey is AFNVSLFJOHPHLQ-LIAWMLIGSA-N. The full InChI is InChI=1S/C23H41NO3/c1-4-5-6-10-19(25)12-13-20-21-15-17(14-18(21)16-22(20)26)9-7-8-11-23(27)24(2)3/h12-13,17-22,25-26H,4-11,14-16H2,1-3H3/b13-12+/t17-,18+,19+,20-,21+,22-/m1/s1.
What are the key properties of 5-[(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,N-dimethylpentanamide?
5-[(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,N-dimethylpentanamide has a molecular weight of 379.59 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,N-dimethylpentanamide is sourced from PubChem (CID 21037913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).