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

C24H41NO3 — CID 21038339

IUPAC4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H41NO3/c1-5-6-8-17(2)13-20(26)11-12-21-22-15-18(14-19(22)16-23(21)27)9-7-10-24(28)25(3)4/h11-12,14,17,19-23,26-27H,5-10,13,15-16H2,1-4H3/b12-11+/t17-,19-,20+,21+,22-,23+/m0/s1
InChIKeyKJAIKNPVEKAZBF-RLVKZKJBSA-N
MW391.60 g/mol
LogP4.32
Rot. Bonds11

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

4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide (PubChem CID 21038339) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide
PubChem CID21038339
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H41NO3/c1-5-6-8-17(2)13-20(26)11-12-21-22-15-18(14-19(22)16-23(21)27)9-7-10-24(28)25(3)4/h11-12,14,17,19-23,26-27H,5-10,13,15-16H2,1-4H3/b12-11+/t17-,19-,20+,21+,22-,23+/m0/s1
InChIKeyKJAIKNPVEKAZBF-RLVKZKJBSA-N
XLogP4.32
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide?
The IUPAC name of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide (CID 21038339) is 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide is CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide?
The InChIKey is KJAIKNPVEKAZBF-RLVKZKJBSA-N. The full InChI is InChI=1S/C24H41NO3/c1-5-6-8-17(2)13-20(26)11-12-21-22-15-18(14-19(22)16-23(21)27)9-7-10-24(28)25(3)4/h11-12,14,17,19-23,26-27H,5-10,13,15-16H2,1-4H3/b12-11+/t17-,19-,20+,21+,22-,23+/m0/s1.
What are the key properties of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide?
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide has a molecular weight of 391.60 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylbutanamide is sourced from PubChem (CID 21038339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).