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

C26H43NO3 — CID 21038533

IUPAC5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-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)CC3CCCC3)[C@H]2C1
InChIInChI=1S/C26H43NO3/c1-3-27(4-2)26(30)12-8-7-11-20-15-21-18-25(29)23(24(21)17-20)14-13-22(28)16-19-9-5-6-10-19/h13-15,19,21-25,28-29H,3-12,16-18H2,1-2H3/b14-13+/t21-,22+,23+,24-,25+/m0/s1
InChIKeyLPTFZZUXFJKYKQ-MPZPPPIZSA-N
MW417.63 g/mol
LogP4.86
Rot. Bonds11

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

5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide (PubChem CID 21038533) 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)-4-cyclopentyl-3-hydroxybut-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)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
PubChem CID21038533
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-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)CC3CCCC3)[C@H]2C1
InChIInChI=1S/C26H43NO3/c1-3-27(4-2)26(30)12-8-7-11-20-15-21-18-25(29)23(24(21)17-20)14-13-22(28)16-19-9-5-6-10-19/h13-15,19,21-25,28-29H,3-12,16-18H2,1-2H3/b14-13+/t21-,22+,23+,24-,25+/m0/s1
InChIKeyLPTFZZUXFJKYKQ-MPZPPPIZSA-N
XLogP4.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
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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Related Compounds

5-[(3aS,5R,6R,6aS)-6-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 90711141
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyhex-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91269767
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
CID 21038535
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide
CID 91443628
5-[(5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 91502606
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759066
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(Z,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 70409446
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R,4S)-3-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038673
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide
CID 91409542
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 5282235
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 91366837
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-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)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide (CID 21038533) is 5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-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)-4-cyclopentyl-3-hydroxybut-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)-4-cyclopentyl-3-hydroxybut-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)CC3CCCC3)[C@H]2C1.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide?
The InChIKey is LPTFZZUXFJKYKQ-MPZPPPIZSA-N. The full InChI is InChI=1S/C26H43NO3/c1-3-27(4-2)26(30)12-8-7-11-20-15-21-18-25(29)23(24(21)17-20)14-13-22(28)16-19-9-5-6-10-19/h13-15,19,21-25,28-29H,3-12,16-18H2,1-2H3/b14-13+/t21-,22+,23+,24-,25+/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide?
5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-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, 11 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)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide is sourced from PubChem (CID 21038533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).